FMO DATABASE

FMODB ID: 721VK

Calculation Name: 3H13-A-Xray372

Preferred Name: CASP8 and FADD-like apoptosis regulator

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3H13

Chain ID: A

ChEMBL ID: CHEMBL1955713

UniProt ID: O15519

Base Structure: X-ray

Registration Date: 2023-09-20

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2674616.264472
FMO2-HF: Nuclear repulsion	2587435.028959
FMO2-HF: Total energy	-87181.235513
FMO2-MP2: Total energy	-87428.591408

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:240:PRO)

Summations of interaction energy for fragment #1(A:240:PRO)

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.
0.353	2.251	-0.01	-0.895	-0.993	0.002

Interaction energy analysis for fragmet #1(A:240:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : -0.002

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	242	GLU	-1	-0.775	-0.858	3.843	-1.537	0.361	-0.010	-0.895	-0.993	0.002
4	A	243	ARG	1	0.928	0.959	6.222	0.585	0.585	0.000	0.000	0.000	0.000
5	A	244	TYR	0	-0.017	-0.040	8.819	0.105	0.105	0.000	0.000	0.000	0.000
6	A	245	LYS	1	0.796	0.881	12.282	0.016	0.016	0.000	0.000	0.000	0.000
7	A	246	MET	0	-0.014	-0.006	13.390	0.006	0.006	0.000	0.000	0.000	0.000
8	A	247	LYS	1	0.869	0.913	12.274	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	248	SER	0	-0.029	-0.009	17.681	0.008	0.008	0.000	0.000	0.000	0.000
10	A	249	LYS	1	0.896	0.983	21.046	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	250	PRO	0	0.093	0.034	24.239	0.007	0.007	0.000	0.000	0.000	0.000
12	A	251	LEU	0	0.003	0.006	19.089	0.000	0.000	0.000	0.000	0.000	0.000
13	A	252	GLY	0	0.025	0.011	22.079	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	253	ILE	0	0.022	0.032	24.752	0.002	0.002	0.000	0.000	0.000	0.000
15	A	254	CYS	0	-0.079	-0.040	27.259	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	255	LEU	0	0.002	0.009	29.005	0.005	0.005	0.000	0.000	0.000	0.000
17	A	256	ILE	0	0.005	-0.007	31.899	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	257	ILE	0	0.020	0.008	34.238	0.005	0.005	0.000	0.000	0.000	0.000
19	A	258	ASP	-1	-0.763	-0.879	37.255	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	259	CYS	0	-0.084	-0.036	39.367	0.003	0.003	0.000	0.000	0.000	0.000
21	A	260	ILE	0	-0.052	-0.027	41.108	0.002	0.002	0.000	0.000	0.000	0.000
22	A	261	GLY	0	-0.005	-0.006	42.142	0.002	0.002	0.000	0.000	0.000	0.000
23	A	262	ASN	0	0.013	-0.003	40.668	0.000	0.000	0.000	0.000	0.000	0.000
24	A	263	GLU	-1	-0.811	-0.892	34.775	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	264	THR	0	-0.027	-0.042	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	265	GLU	-1	-0.771	-0.860	36.521	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	266	LEU	0	0.035	0.037	33.652	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	267	LEU	0	0.027	0.007	29.073	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	268	ARG	1	0.922	0.962	30.648	0.033	0.033	0.000	0.000	0.000	0.000
30	A	269	ASP	-1	-0.812	-0.883	31.771	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	270	THR	0	-0.121	-0.071	26.798	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	271	PHE	0	0.040	-0.008	24.238	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	272	THR	0	0.021	0.009	27.048	0.002	0.002	0.000	0.000	0.000	0.000
34	A	273	SER	0	-0.031	-0.007	27.864	0.000	0.000	0.000	0.000	0.000	0.000
35	A	274	LEU	0	-0.093	-0.046	22.009	0.000	0.000	0.000	0.000	0.000	0.000
36	A	275	GLY	0	-0.010	0.002	22.973	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	276	TYR	0	-0.053	-0.044	21.239	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	277	GLU	-1	-0.826	-0.902	26.631	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	278	VAL	0	-0.040	-0.032	29.971	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	279	GLN	0	-0.042	-0.015	32.107	0.005	0.005	0.000	0.000	0.000	0.000
41	A	280	LYS	1	0.796	0.866	34.836	0.038	0.038	0.000	0.000	0.000	0.000
42	A	281	PHE	0	-0.017	-0.005	36.431	0.003	0.003	0.000	0.000	0.000	0.000
43	A	282	LEU	0	0.024	0.005	40.008	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	283	HIS	0	-0.025	-0.017	42.842	0.002	0.002	0.000	0.000	0.000	0.000
45	A	284	LEU	0	0.006	0.022	40.370	0.002	0.002	0.000	0.000	0.000	0.000
46	A	285	SER	0	0.082	0.043	44.395	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	286	MET	0	-0.019	-0.005	43.130	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	287	HIS	0	0.018	0.009	42.818	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	288	GLY	0	0.029	0.014	43.717	0.000	0.000	0.000	0.000	0.000	0.000
50	A	289	ILE	0	-0.006	-0.008	38.168	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	290	SER	0	-0.010	-0.011	38.860	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	291	GLN	0	-0.037	-0.005	39.357	0.000	0.000	0.000	0.000	0.000	0.000
53	A	292	ILE	0	0.014	0.002	36.998	0.000	0.000	0.000	0.000	0.000	0.000
54	A	293	LEU	0	-0.028	-0.022	33.629	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	294	GLY	0	0.024	-0.005	34.766	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	295	GLN	0	0.025	0.013	36.103	0.002	0.002	0.000	0.000	0.000	0.000
57	A	296	PHE	0	0.038	-0.005	31.985	0.001	0.001	0.000	0.000	0.000	0.000
58	A	297	ALA	0	-0.026	0.002	31.050	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	298	CYS	0	-0.044	-0.022	31.298	0.001	0.001	0.000	0.000	0.000	0.000
60	A	299	MET	0	-0.030	0.022	31.573	0.002	0.002	0.000	0.000	0.000	0.000
61	A	300	PRO	0	0.034	0.005	30.652	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	301	GLU	-1	-0.784	-0.921	29.435	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	302	HIS	0	0.009	-0.002	26.026	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	303	ARG	1	0.841	0.940	24.703	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	304	ASP	-1	-0.933	-0.974	23.966	0.009	0.009	0.000	0.000	0.000	0.000
66	A	305	TYR	0	-0.046	-0.031	22.918	0.001	0.001	0.000	0.000	0.000	0.000
67	A	306	ASP	-1	-0.713	-0.851	17.857	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	307	SER	0	-0.046	-0.014	18.917	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	308	PHE	0	0.039	0.021	21.195	0.013	0.013	0.000	0.000	0.000	0.000
70	A	309	VAL	0	0.000	0.011	23.968	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	310	CYS	0	-0.043	-0.005	26.178	0.011	0.011	0.000	0.000	0.000	0.000
72	A	311	VAL	0	0.031	0.012	29.407	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	312	LEU	0	-0.014	-0.006	31.614	0.005	0.005	0.000	0.000	0.000	0.000
74	A	313	VAL	0	0.022	0.014	34.814	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	314	SER	0	-0.021	-0.035	37.534	0.005	0.005	0.000	0.000	0.000	0.000
76	A	315	ARG	1	1.029	1.031	40.485	0.034	0.034	0.000	0.000	0.000	0.000
77	A	316	GLY	0	0.041	0.010	41.477	0.000	0.000	0.000	0.000	0.000	0.000
78	A	317	GLY	0	0.072	0.061	41.699	0.001	0.001	0.000	0.000	0.000	0.000
79	A	318	SER	0	-0.009	-0.009	38.843	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	319	GLN	0	-0.025	-0.028	35.380	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	320	SER	0	-0.026	-0.002	37.199	0.001	0.001	0.000	0.000	0.000	0.000
82	A	321	VAL	0	0.022	0.018	37.792	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	322	TYR	0	0.053	0.005	40.609	0.001	0.001	0.000	0.000	0.000	0.000
84	A	323	GLY	0	0.038	0.033	42.531	0.002	0.002	0.000	0.000	0.000	0.000
85	A	324	VAL	0	-0.088	-0.064	43.570	0.000	0.000	0.000	0.000	0.000	0.000
86	A	325	ASP	-1	-0.828	-0.903	46.920	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	326	GLN	0	-0.049	-0.015	48.612	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	327	THR	0	0.007	-0.013	47.233	0.001	0.001	0.000	0.000	0.000	0.000
89	A	328	HIS	0	0.055	0.022	48.317	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	329	SER	0	-0.058	-0.015	46.117	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	330	GLY	0	0.042	-0.002	43.319	0.001	0.001	0.000	0.000	0.000	0.000
92	A	331	LEU	0	-0.030	-0.005	38.692	0.000	0.000	0.000	0.000	0.000	0.000
93	A	332	PRO	0	0.010	-0.006	38.100	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	333	LEU	0	0.053	0.014	33.612	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	334	HIS	0	-0.004	-0.005	32.678	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	335	HIS	0	0.016	-0.012	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	336	ILE	0	0.035	0.029	32.208	0.001	0.001	0.000	0.000	0.000	0.000
98	A	337	ARG	1	0.954	0.988	28.502	0.084	0.084	0.000	0.000	0.000	0.000
99	A	338	ARG	1	0.918	0.966	29.513	0.042	0.042	0.000	0.000	0.000	0.000
100	A	339	MET	0	-0.062	-0.021	31.292	0.002	0.002	0.000	0.000	0.000	0.000
101	A	340	PHE	0	0.035	0.014	27.619	0.002	0.002	0.000	0.000	0.000	0.000
102	A	341	MET	0	-0.051	-0.006	26.272	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	342	GLY	0	0.016	0.011	24.903	0.005	0.005	0.000	0.000	0.000	0.000
104	A	343	ASP	-1	-0.833	-0.914	25.648	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	344	SER	0	-0.047	-0.024	28.918	0.004	0.004	0.000	0.000	0.000	0.000
106	A	345	CYS	0	-0.046	-0.021	27.870	0.003	0.003	0.000	0.000	0.000	0.000
107	A	346	PRO	0	0.040	0.013	26.233	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	347	TYR	0	-0.044	-0.002	24.932	0.001	0.001	0.000	0.000	0.000	0.000
109	A	348	LEU	0	0.027	0.014	23.413	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	349	ALA	0	0.000	0.006	22.078	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	350	GLY	0	-0.056	-0.026	18.009	0.007	0.007	0.000	0.000	0.000	0.000
112	A	351	LYS	1	0.795	0.915	17.083	0.020	0.020	0.000	0.000	0.000	0.000
113	A	352	PRO	0	-0.055	-0.018	16.890	0.001	0.001	0.000	0.000	0.000	0.000
114	A	353	LYS	1	0.876	0.957	19.394	0.129	0.129	0.000	0.000	0.000	0.000
115	A	354	MET	0	-0.065	-0.031	20.618	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	355	PHE	0	0.018	0.007	24.045	0.012	0.012	0.000	0.000	0.000	0.000
117	A	356	PHE	0	0.009	-0.001	23.510	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	357	ILE	0	0.016	0.002	29.167	0.008	0.008	0.000	0.000	0.000	0.000
119	A	358	GLN	0	0.056	0.053	32.669	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	359	ASN	0	-0.014	-0.031	35.526	0.006	0.006	0.000	0.000	0.000	0.000
121	A	360	TYR	0	0.030	0.018	38.277	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	361	VAL	0	0.002	-0.008	40.320	0.002	0.002	0.000	0.000	0.000	0.000
123	A	362	VAL	0	0.020	0.017	43.220	0.000	0.000	0.000	0.000	0.000	0.000
124	A	363	SER	0	-0.044	-0.043	45.226	0.000	0.000	0.000	0.000	0.000	0.000
125	A	396	HIS	0	0.055	0.012	19.610	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	397	ARG	1	0.876	0.928	21.839	0.051	0.051	0.000	0.000	0.000	0.000
127	A	398	GLU	-1	-0.936	-0.975	23.684	-0.096	-0.096	0.000	0.000	0.000	0.000
128	A	399	ALA	0	0.039	0.049	18.172	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	400	ASP	-1	-0.780	-0.843	16.552	-0.189	-0.189	0.000	0.000	0.000	0.000
130	A	401	PHE	0	0.002	0.014	19.078	0.013	0.013	0.000	0.000	0.000	0.000
131	A	402	PHE	0	0.023	-0.006	20.054	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	403	TRP	0	0.017	-0.007	22.618	0.015	0.015	0.000	0.000	0.000	0.000
133	A	404	SER	0	-0.011	-0.005	25.990	0.000	0.000	0.000	0.000	0.000	0.000
134	A	405	LEU	0	-0.018	-0.013	27.556	0.007	0.007	0.000	0.000	0.000	0.000
135	A	406	CYS	0	-0.033	0.003	31.204	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	407	THR	0	-0.014	-0.010	33.563	0.005	0.005	0.000	0.000	0.000	0.000
137	A	408	ALA	0	0.034	0.011	36.972	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	409	ASP	-1	-0.726	-0.815	39.903	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	410	MET	0	0.047	0.006	43.617	0.000	0.000	0.000	0.000	0.000	0.000
140	A	411	SER	0	0.009	-0.016	45.924	0.001	0.001	0.000	0.000	0.000	0.000
141	A	412	LEU	0	-0.019	-0.004	42.069	0.001	0.001	0.000	0.000	0.000	0.000
142	A	413	LEU	0	-0.059	-0.036	43.267	0.001	0.001	0.000	0.000	0.000	0.000
143	A	414	GLU	-1	-0.969	-0.983	46.991	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	415	GLN	0	-0.036	-0.005	47.591	0.000	0.000	0.000	0.000	0.000	0.000
145	A	416	SER	0	0.009	0.000	46.980	0.001	0.001	0.000	0.000	0.000	0.000
146	A	417	HIS	0	0.005	0.009	45.951	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	418	SER	0	0.004	0.007	44.916	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	419	SER	0	-0.012	-0.009	43.447	0.000	0.000	0.000	0.000	0.000	0.000
149	A	420	PRO	0	-0.010	0.013	37.817	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	421	SER	0	-0.008	-0.008	36.230	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	422	LEU	0	0.092	0.026	35.442	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	423	TYR	0	-0.002	-0.015	29.086	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	424	LEU	0	0.007	-0.001	31.717	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	425	GLN	0	-0.039	-0.020	32.299	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	426	CYS	0	-0.027	-0.003	30.065	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	427	LEU	0	0.029	0.013	25.870	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	428	SER	0	-0.038	-0.027	27.361	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	429	GLN	0	-0.025	-0.016	28.525	0.000	0.000	0.000	0.000	0.000	0.000
159	A	430	LYS	1	0.845	0.891	24.584	0.118	0.118	0.000	0.000	0.000	0.000
160	A	431	LEU	0	-0.012	-0.001	22.471	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	432	ARG	1	0.831	0.912	23.829	0.058	0.058	0.000	0.000	0.000	0.000
162	A	433	GLN	0	0.015	-0.003	25.886	0.001	0.001	0.000	0.000	0.000	0.000
163	A	434	GLU	-1	-0.797	-0.874	21.506	-0.130	-0.130	0.000	0.000	0.000	0.000
164	A	435	ARG	1	0.859	0.938	20.321	0.061	0.061	0.000	0.000	0.000	0.000
165	A	436	LYS	1	0.927	0.965	16.461	0.088	0.088	0.000	0.000	0.000	0.000
166	A	437	ARG	1	0.798	0.876	15.407	0.144	0.144	0.000	0.000	0.000	0.000
167	A	438	PRO	0	-0.014	-0.018	13.138	0.007	0.007	0.000	0.000	0.000	0.000
168	A	439	LEU	0	0.017	0.008	15.742	0.025	0.025	0.000	0.000	0.000	0.000
169	A	440	LEU	0	0.002	-0.010	15.760	0.022	0.022	0.000	0.000	0.000	0.000
170	A	441	ASP	-1	-0.851	-0.931	15.844	-0.308	-0.308	0.000	0.000	0.000	0.000
171	A	442	LEU	0	-0.022	-0.007	18.757	0.024	0.024	0.000	0.000	0.000	0.000
172	A	443	HIS	0	0.030	0.030	21.575	0.022	0.022	0.000	0.000	0.000	0.000
173	A	444	ILE	0	-0.006	0.011	19.983	0.015	0.015	0.000	0.000	0.000	0.000
174	A	445	GLU	-1	-0.780	-0.853	22.503	-0.134	-0.134	0.000	0.000	0.000	0.000
175	A	446	LEU	0	0.000	0.006	25.021	0.012	0.012	0.000	0.000	0.000	0.000
176	A	447	ASN	0	-0.014	-0.016	24.912	0.013	0.013	0.000	0.000	0.000	0.000
177	A	448	GLY	0	0.017	0.011	27.090	0.008	0.008	0.000	0.000	0.000	0.000
178	A	449	TYR	0	0.019	0.003	28.814	0.007	0.007	0.000	0.000	0.000	0.000
179	A	450	MET	0	-0.027	-0.020	30.841	0.008	0.008	0.000	0.000	0.000	0.000
180	A	451	TYR	0	-0.031	-0.012	29.338	0.004	0.004	0.000	0.000	0.000	0.000
181	A	452	ASP	-1	-0.822	-0.863	33.095	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	453	TRP	0	0.033	0.012	34.955	0.004	0.004	0.000	0.000	0.000	0.000
183	A	454	ASN	0	0.030	-0.013	35.374	0.006	0.006	0.000	0.000	0.000	0.000
184	A	455	SER	0	-0.127	-0.060	37.418	0.004	0.004	0.000	0.000	0.000	0.000
185	A	456	ARG	1	0.819	0.877	36.822	0.062	0.062	0.000	0.000	0.000	0.000
186	A	457	VAL	0	-0.008	0.026	41.001	0.003	0.003	0.000	0.000	0.000	0.000
187	A	458	SER	0	-0.040	-0.055	43.560	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	459	ALA	0	-0.004	-0.035	43.576	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	460	LYS	1	0.871	0.930	43.285	0.037	0.037	0.000	0.000	0.000	0.000
190	A	461	GLU	-1	-0.784	-0.859	43.235	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	462	LYS	1	0.786	0.925	39.036	0.052	0.052	0.000	0.000	0.000	0.000
192	A	463	TYR	0	0.013	-0.003	35.520	0.001	0.001	0.000	0.000	0.000	0.000
193	A	464	TYR	0	0.001	0.012	34.505	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	465	VAL	0	0.008	-0.007	28.804	0.001	0.001	0.000	0.000	0.000	0.000
195	A	466	TRP	0	-0.011	0.007	28.953	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	467	LEU	0	-0.023	-0.013	21.843	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	468	GLN	0	0.002	0.011	23.879	0.003	0.003	0.000	0.000	0.000	0.000
198	A	469	HIS	0	-0.011	-0.021	16.759	0.003	0.003	0.000	0.000	0.000	0.000
199	A	470	THR	0	-0.003	-0.023	19.525	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	471	LEU	0	-0.032	-0.003	15.404	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	472	ARG	1	0.834	0.882	13.007	0.200	0.200	0.000	0.000	0.000	0.000
202	A	473	LYS	1	0.808	0.898	9.354	0.264	0.264	0.000	0.000	0.000	0.000
203	A	474	LYS	1	0.867	0.928	8.862	0.951	0.951	0.000	0.000	0.000	0.000
204	A	475	LEU	0	0.020	0.003	11.223	0.023	0.023	0.000	0.000	0.000	0.000
205	A	476	ILE	0	-0.008	-0.002	11.344	0.008	0.008	0.000	0.000	0.000	0.000
206	A	477	LEU	0	0.002	0.008	15.083	0.013	0.013	0.000	0.000	0.000	0.000
207	A	478	SER	0	0.042	0.009	16.701	0.020	0.020	0.000	0.000	0.000	0.000
208	A	479	TYR	0	-0.015	-0.005	12.785	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:240:PRO)