FMO DATABASE

FMODB ID: 2JV3R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2678141.009783
FMO2-HF: Nuclear repulsion	2590959.469171
FMO2-HF: Total energy	-87181.540612
FMO2-MP2: Total energy	-87428.864659

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.
0.857	2.532	-0.011	-0.758	-0.906	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 : 0.053 / q_NPA : 0.007

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	-0.761	-0.856	3.875	-1.080	0.595	-0.011	-0.758	-0.906	0.002
4	A	243	ARG	1	0.904	0.952	6.298	0.569	0.569	0.000	0.000	0.000	0.000
5	A	244	TYR	0	-0.012	-0.040	8.640	0.117	0.117	0.000	0.000	0.000	0.000
6	A	245	LYS	1	0.796	0.882	11.944	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	246	MET	0	-0.007	-0.001	13.323	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	247	LYS	1	0.849	0.908	13.063	-0.151	-0.151	0.000	0.000	0.000	0.000
9	A	248	SER	0	-0.027	-0.013	17.354	0.013	0.013	0.000	0.000	0.000	0.000
10	A	249	LYS	1	0.902	0.963	20.832	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	250	PRO	0	0.096	0.052	24.016	0.006	0.006	0.000	0.000	0.000	0.000
12	A	251	LEU	0	0.004	0.015	18.812	0.002	0.002	0.000	0.000	0.000	0.000
13	A	252	GLY	0	0.019	0.017	21.723	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	253	ILE	0	0.020	0.031	24.490	0.002	0.002	0.000	0.000	0.000	0.000
15	A	254	CYS	0	-0.072	-0.036	27.008	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	255	LEU	0	0.019	0.024	28.989	0.005	0.005	0.000	0.000	0.000	0.000
17	A	256	ILE	0	0.025	0.006	31.790	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	257	ILE	0	0.016	-0.001	34.039	0.005	0.005	0.000	0.000	0.000	0.000
19	A	258	ASP	-1	-0.736	-0.866	37.092	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	259	CYS	0	-0.082	-0.020	39.480	0.004	0.004	0.000	0.000	0.000	0.000
21	A	260	ILE	0	-0.048	-0.023	41.038	0.001	0.001	0.000	0.000	0.000	0.000
22	A	261	GLY	0	-0.004	0.006	42.330	0.002	0.002	0.000	0.000	0.000	0.000
23	A	262	ASN	0	0.019	-0.006	40.640	0.001	0.001	0.000	0.000	0.000	0.000
24	A	263	GLU	-1	-0.766	-0.882	34.409	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	264	THR	0	-0.037	-0.036	36.601	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	265	GLU	-1	-0.779	-0.874	36.295	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	266	LEU	0	0.035	0.039	33.573	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	267	LEU	0	0.024	0.005	28.811	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	268	ARG	1	0.912	0.950	30.267	0.031	0.031	0.000	0.000	0.000	0.000
30	A	269	ASP	-1	-0.785	-0.863	31.503	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	270	THR	0	-0.100	-0.056	26.476	0.001	0.001	0.000	0.000	0.000	0.000
32	A	271	PHE	0	0.051	-0.001	24.170	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	272	THR	0	0.027	0.008	26.551	0.003	0.003	0.000	0.000	0.000	0.000
34	A	273	SER	0	-0.038	-0.005	27.622	0.002	0.002	0.000	0.000	0.000	0.000
35	A	274	LEU	0	-0.083	-0.032	21.555	0.002	0.002	0.000	0.000	0.000	0.000
36	A	275	GLY	0	-0.002	0.010	22.647	0.001	0.001	0.000	0.000	0.000	0.000
37	A	276	TYR	0	-0.077	-0.055	20.828	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	277	GLU	-1	-0.793	-0.888	26.303	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	278	VAL	0	-0.045	-0.024	29.601	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	279	GLN	0	-0.044	-0.019	31.631	0.005	0.005	0.000	0.000	0.000	0.000
41	A	280	LYS	1	0.742	0.854	34.580	0.038	0.038	0.000	0.000	0.000	0.000
42	A	281	PHE	0	-0.021	-0.006	36.090	0.004	0.004	0.000	0.000	0.000	0.000
43	A	282	LEU	0	0.029	0.003	39.744	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	283	HIS	0	-0.035	-0.023	42.579	0.002	0.002	0.000	0.000	0.000	0.000
45	A	284	LEU	0	0.012	0.017	40.230	0.002	0.002	0.000	0.000	0.000	0.000
46	A	285	SER	0	0.083	0.046	44.282	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	286	MET	0	-0.025	-0.011	43.016	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	287	HIS	0	-0.007	0.016	42.758	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	288	GLY	0	0.033	0.009	43.311	0.000	0.000	0.000	0.000	0.000	0.000
50	A	289	ILE	0	0.009	-0.003	37.961	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	290	SER	0	-0.012	-0.022	38.730	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	291	GLN	0	-0.038	-0.017	39.259	0.000	0.000	0.000	0.000	0.000	0.000
53	A	292	ILE	0	0.012	0.010	36.688	0.001	0.001	0.000	0.000	0.000	0.000
54	A	293	LEU	0	-0.018	-0.018	33.531	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	294	GLY	0	0.027	0.006	34.707	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	295	GLN	0	0.028	0.012	36.158	0.002	0.002	0.000	0.000	0.000	0.000
57	A	296	PHE	0	0.053	-0.005	31.891	0.001	0.001	0.000	0.000	0.000	0.000
58	A	297	ALA	0	-0.024	0.004	31.257	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	298	CYS	0	-0.049	-0.023	31.592	0.000	0.000	0.000	0.000	0.000	0.000
60	A	299	MET	0	-0.033	0.018	31.438	0.003	0.003	0.000	0.000	0.000	0.000
61	A	300	PRO	0	0.035	0.017	30.410	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	301	GLU	-1	-0.819	-0.927	29.173	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	302	HIS	0	-0.008	-0.018	26.296	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	303	ARG	1	0.806	0.892	24.605	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	304	ASP	-1	-0.876	-0.930	23.521	0.017	0.017	0.000	0.000	0.000	0.000
66	A	305	TYR	0	-0.042	-0.026	22.963	0.007	0.007	0.000	0.000	0.000	0.000
67	A	306	ASP	-1	-0.709	-0.847	17.716	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	307	SER	0	-0.056	-0.034	19.027	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	308	PHE	0	0.024	0.014	21.067	0.015	0.015	0.000	0.000	0.000	0.000
70	A	309	VAL	0	0.005	0.009	23.852	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	310	CYS	0	-0.061	-0.015	26.071	0.011	0.011	0.000	0.000	0.000	0.000
72	A	311	VAL	0	0.017	0.003	29.066	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	312	LEU	0	-0.001	-0.001	31.521	0.006	0.006	0.000	0.000	0.000	0.000
74	A	313	VAL	0	0.023	0.015	34.683	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	314	SER	0	-0.021	-0.035	37.451	0.005	0.005	0.000	0.000	0.000	0.000
76	A	315	ARG	1	1.023	1.024	40.398	0.038	0.038	0.000	0.000	0.000	0.000
77	A	316	GLY	0	0.027	0.015	41.707	0.000	0.000	0.000	0.000	0.000	0.000
78	A	317	GLY	0	0.073	0.053	42.009	0.002	0.002	0.000	0.000	0.000	0.000
79	A	318	SER	0	0.006	-0.008	39.575	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	319	GLN	0	-0.030	-0.024	35.160	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	320	SER	0	-0.031	-0.002	37.528	0.001	0.001	0.000	0.000	0.000	0.000
82	A	321	VAL	0	0.012	0.011	37.858	0.000	0.000	0.000	0.000	0.000	0.000
83	A	322	TYR	0	0.021	-0.012	40.794	0.001	0.001	0.000	0.000	0.000	0.000
84	A	323	GLY	0	0.038	0.024	42.412	0.002	0.002	0.000	0.000	0.000	0.000
85	A	324	VAL	0	-0.069	-0.044	43.390	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	325	ASP	-1	-0.818	-0.894	46.778	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	326	GLN	0	-0.060	-0.038	48.577	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	327	THR	0	-0.019	-0.010	47.335	0.002	0.002	0.000	0.000	0.000	0.000
89	A	328	HIS	0	0.037	0.023	48.377	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	329	SER	0	-0.009	0.003	46.262	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	330	GLY	0	0.065	0.005	43.482	0.002	0.002	0.000	0.000	0.000	0.000
92	A	331	LEU	0	-0.021	-0.007	38.546	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	332	PRO	0	-0.001	-0.009	38.217	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	333	LEU	0	0.034	0.007	33.796	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	334	HIS	0	0.007	-0.004	32.662	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	335	HIS	0	0.010	-0.005	33.129	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	336	ILE	0	0.034	0.032	32.131	0.001	0.001	0.000	0.000	0.000	0.000
98	A	337	ARG	1	0.968	0.996	28.312	0.103	0.103	0.000	0.000	0.000	0.000
99	A	338	ARG	1	0.931	0.961	29.584	0.052	0.052	0.000	0.000	0.000	0.000
100	A	339	MET	0	-0.079	-0.011	31.802	0.003	0.003	0.000	0.000	0.000	0.000
101	A	340	PHE	0	0.022	0.010	27.640	0.003	0.003	0.000	0.000	0.000	0.000
102	A	341	MET	0	-0.046	-0.005	26.303	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	342	GLY	0	-0.018	-0.011	24.568	0.006	0.006	0.000	0.000	0.000	0.000
104	A	343	ASP	-1	-0.812	-0.902	25.356	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	344	SER	0	-0.054	-0.046	28.827	0.005	0.005	0.000	0.000	0.000	0.000
106	A	345	CYS	0	-0.019	-0.009	27.882	0.005	0.005	0.000	0.000	0.000	0.000
107	A	346	PRO	0	0.024	0.011	26.023	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	347	TYR	0	-0.029	-0.003	24.720	0.000	0.000	0.000	0.000	0.000	0.000
109	A	348	LEU	0	0.018	0.003	23.192	0.000	0.000	0.000	0.000	0.000	0.000
110	A	349	ALA	0	0.016	0.012	22.082	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	350	GLY	0	-0.063	-0.030	17.646	0.010	0.010	0.000	0.000	0.000	0.000
112	A	351	LYS	1	0.794	0.920	16.707	0.015	0.015	0.000	0.000	0.000	0.000
113	A	352	PRO	0	-0.044	-0.015	16.685	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	353	LYS	1	0.841	0.934	19.110	0.153	0.153	0.000	0.000	0.000	0.000
115	A	354	MET	0	-0.071	-0.029	20.537	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	355	PHE	0	0.024	0.009	23.898	0.015	0.015	0.000	0.000	0.000	0.000
117	A	356	PHE	0	0.013	-0.006	23.261	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	357	ILE	0	-0.001	0.003	29.049	0.009	0.009	0.000	0.000	0.000	0.000
119	A	358	GLN	0	0.036	0.025	32.536	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	359	ASN	0	0.026	0.004	35.476	0.008	0.008	0.000	0.000	0.000	0.000
121	A	360	TYR	0	0.029	0.013	38.168	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	361	VAL	0	-0.009	-0.004	40.669	0.002	0.002	0.000	0.000	0.000	0.000
123	A	362	VAL	0	0.026	0.015	43.553	0.000	0.000	0.000	0.000	0.000	0.000
124	A	363	SER	0	-0.042	-0.035	45.825	0.000	0.000	0.000	0.000	0.000	0.000
125	A	396	HIS	0	0.013	-0.012	19.494	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	397	ARG	1	0.865	0.925	22.208	0.067	0.067	0.000	0.000	0.000	0.000
127	A	398	GLU	-1	-0.834	-0.917	23.740	-0.117	-0.117	0.000	0.000	0.000	0.000
128	A	399	ALA	0	0.035	0.040	18.626	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	400	ASP	-1	-0.773	-0.829	16.454	-0.226	-0.226	0.000	0.000	0.000	0.000
130	A	401	PHE	0	0.000	0.007	19.054	0.022	0.022	0.000	0.000	0.000	0.000
131	A	402	PHE	0	0.009	-0.018	20.055	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	403	TRP	0	0.016	-0.006	22.564	0.017	0.017	0.000	0.000	0.000	0.000
133	A	404	SER	0	-0.003	0.001	26.113	0.001	0.001	0.000	0.000	0.000	0.000
134	A	405	LEU	0	-0.026	-0.021	27.645	0.009	0.009	0.000	0.000	0.000	0.000
135	A	406	CYS	0	-0.028	0.020	31.416	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	407	THR	0	-0.025	-0.015	33.610	0.005	0.005	0.000	0.000	0.000	0.000
137	A	408	ALA	0	0.025	0.013	37.212	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	409	ASP	-1	-0.699	-0.808	40.054	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	410	MET	0	0.014	-0.002	43.847	0.001	0.001	0.000	0.000	0.000	0.000
140	A	411	SER	0	0.028	-0.001	46.067	0.001	0.001	0.000	0.000	0.000	0.000
141	A	412	LEU	0	-0.009	-0.004	41.940	0.001	0.001	0.000	0.000	0.000	0.000
142	A	413	LEU	0	-0.066	-0.039	43.187	0.001	0.001	0.000	0.000	0.000	0.000
143	A	414	GLU	-1	-0.933	-0.979	46.924	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	415	GLN	0	-0.037	-0.001	47.245	0.000	0.000	0.000	0.000	0.000	0.000
145	A	416	SER	0	0.000	-0.012	46.998	0.002	0.002	0.000	0.000	0.000	0.000
146	A	417	HIS	0	-0.013	-0.003	45.754	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	418	SER	0	0.013	0.015	44.582	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	419	SER	0	-0.025	-0.013	43.161	0.000	0.000	0.000	0.000	0.000	0.000
149	A	420	PRO	0	-0.019	0.013	37.611	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	421	SER	0	0.006	-0.010	36.183	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	422	LEU	0	0.059	0.017	35.476	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	423	TYR	0	0.007	-0.017	29.022	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	424	LEU	0	0.002	0.005	31.508	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	425	GLN	0	-0.032	-0.020	32.111	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	426	CYS	0	-0.031	0.005	29.680	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	427	LEU	0	0.038	0.014	25.729	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	428	SER	0	-0.032	-0.020	27.196	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	429	GLN	0	-0.015	-0.008	28.288	0.000	0.000	0.000	0.000	0.000	0.000
159	A	430	LYS	1	0.829	0.876	24.123	0.126	0.126	0.000	0.000	0.000	0.000
160	A	431	LEU	0	-0.014	-0.004	22.282	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	432	ARG	1	0.795	0.893	23.795	0.056	0.056	0.000	0.000	0.000	0.000
162	A	433	GLN	0	0.016	0.001	25.728	0.003	0.003	0.000	0.000	0.000	0.000
163	A	434	GLU	-1	-0.781	-0.868	21.354	-0.127	-0.127	0.000	0.000	0.000	0.000
164	A	435	ARG	1	0.845	0.903	19.891	0.044	0.044	0.000	0.000	0.000	0.000
165	A	436	LYS	1	0.928	0.974	16.055	0.052	0.052	0.000	0.000	0.000	0.000
166	A	437	ARG	1	0.805	0.881	15.010	0.159	0.159	0.000	0.000	0.000	0.000
167	A	438	PRO	0	-0.024	-0.023	13.057	0.009	0.009	0.000	0.000	0.000	0.000
168	A	439	LEU	0	0.009	0.004	15.608	0.027	0.027	0.000	0.000	0.000	0.000
169	A	440	LEU	0	0.004	0.001	16.251	0.022	0.022	0.000	0.000	0.000	0.000
170	A	441	ASP	-1	-0.852	-0.934	15.971	-0.321	-0.321	0.000	0.000	0.000	0.000
171	A	442	LEU	0	-0.004	-0.001	18.898	0.025	0.025	0.000	0.000	0.000	0.000
172	A	443	HIS	0	0.042	0.039	21.723	0.024	0.024	0.000	0.000	0.000	0.000
173	A	444	ILE	0	-0.017	0.001	20.424	0.015	0.015	0.000	0.000	0.000	0.000
174	A	445	GLU	-1	-0.784	-0.865	21.898	-0.148	-0.148	0.000	0.000	0.000	0.000
175	A	446	LEU	0	-0.005	0.006	24.948	0.013	0.013	0.000	0.000	0.000	0.000
176	A	447	ASN	0	-0.003	-0.013	25.524	0.016	0.016	0.000	0.000	0.000	0.000
177	A	448	GLY	0	0.014	0.014	27.405	0.008	0.008	0.000	0.000	0.000	0.000
178	A	449	TYR	0	0.033	0.009	29.080	0.008	0.008	0.000	0.000	0.000	0.000
179	A	450	MET	0	-0.036	-0.013	31.071	0.009	0.009	0.000	0.000	0.000	0.000
180	A	451	TYR	0	-0.024	-0.017	29.922	0.004	0.004	0.000	0.000	0.000	0.000
181	A	452	ASP	-1	-0.833	-0.869	33.175	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	453	TRP	0	0.039	0.013	34.956	0.005	0.005	0.000	0.000	0.000	0.000
183	A	454	ASN	0	0.018	-0.014	35.567	0.008	0.008	0.000	0.000	0.000	0.000
184	A	455	SER	0	-0.116	-0.061	37.745	0.004	0.004	0.000	0.000	0.000	0.000
185	A	456	ARG	1	0.804	0.869	36.587	0.070	0.070	0.000	0.000	0.000	0.000
186	A	457	VAL	0	0.003	0.028	41.421	0.003	0.003	0.000	0.000	0.000	0.000
187	A	458	SER	0	-0.026	-0.056	44.029	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	459	ALA	0	-0.008	-0.035	44.178	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	460	LYS	1	0.826	0.914	44.031	0.043	0.043	0.000	0.000	0.000	0.000
190	A	461	GLU	-1	-0.786	-0.861	43.500	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	462	LYS	1	0.796	0.934	39.377	0.060	0.060	0.000	0.000	0.000	0.000
192	A	463	TYR	0	0.021	-0.004	35.596	0.001	0.001	0.000	0.000	0.000	0.000
193	A	464	TYR	0	0.012	0.011	34.979	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	465	VAL	0	-0.003	-0.016	29.423	0.002	0.002	0.000	0.000	0.000	0.000
195	A	466	TRP	0	-0.008	0.014	29.032	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	467	LEU	0	-0.012	-0.017	22.416	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	468	GLN	0	-0.023	0.007	23.640	0.004	0.004	0.000	0.000	0.000	0.000
198	A	469	HIS	0	-0.005	-0.016	16.898	0.008	0.008	0.000	0.000	0.000	0.000
199	A	470	THR	0	-0.008	-0.029	19.776	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	471	LEU	0	-0.027	-0.003	15.531	0.001	0.001	0.000	0.000	0.000	0.000
201	A	472	ARG	1	0.826	0.876	13.252	0.235	0.235	0.000	0.000	0.000	0.000
202	A	473	LYS	1	0.808	0.904	9.122	0.306	0.306	0.000	0.000	0.000	0.000
203	A	474	LYS	1	0.852	0.912	8.473	1.038	1.038	0.000	0.000	0.000	0.000
204	A	475	LEU	0	0.013	-0.002	11.022	0.042	0.042	0.000	0.000	0.000	0.000
205	A	476	ILE	0	-0.014	0.002	11.318	0.001	0.001	0.000	0.000	0.000	0.000
206	A	477	LEU	0	0.005	0.011	15.074	0.015	0.015	0.000	0.000	0.000	0.000
207	A	478	SER	0	0.039	0.001	16.505	0.028	0.028	0.000	0.000	0.000	0.000
208	A	479	TYR	0	0.021	0.011	12.038	-0.013	-0.013	0.000	0.000	0.000	0.000

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