FMO DATABASE

FMODB ID: MVQ1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2673930.376555
FMO2-HF: Nuclear repulsion	2586750.014742
FMO2-HF: Total energy	-87180.361813
FMO2-MP2: Total energy	-87427.734366

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.
0.059	1.802	-0.009	-0.769	-0.965	0.001

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 : 0.025 / q_NPA : -0.012

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	-0.892	-0.935	3.843	-1.161	0.582	-0.009	-0.769	-0.965	0.001
4	A	243	ARG	1	0.941	0.964	6.222	0.396	0.396	0.000	0.000	0.000	0.000
5	A	244	TYR	0	-0.044	-0.054	8.896	0.125	0.125	0.000	0.000	0.000	0.000
6	A	245	LYS	1	0.898	0.952	12.390	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	246	MET	0	-0.011	0.000	13.528	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	247	LYS	1	0.846	0.891	12.553	-0.165	-0.165	0.000	0.000	0.000	0.000
9	A	248	SER	0	-0.020	-0.009	17.802	0.005	0.005	0.000	0.000	0.000	0.000
10	A	249	LYS	1	0.891	0.979	21.180	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	250	PRO	0	0.093	0.036	24.358	0.005	0.005	0.000	0.000	0.000	0.000
12	A	251	LEU	0	0.012	0.007	19.150	0.003	0.003	0.000	0.000	0.000	0.000
13	A	252	GLY	0	0.022	0.006	22.190	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	253	ILE	0	0.017	0.031	24.860	0.000	0.000	0.000	0.000	0.000	0.000
15	A	254	CYS	0	-0.078	-0.039	27.349	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	255	LEU	0	-0.003	0.007	29.079	0.004	0.004	0.000	0.000	0.000	0.000
17	A	256	ILE	0	0.003	-0.003	32.006	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	257	ILE	0	0.024	0.006	34.293	0.004	0.004	0.000	0.000	0.000	0.000
19	A	258	ASP	-1	-0.756	-0.864	37.309	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	259	CYS	0	-0.093	-0.039	39.402	0.003	0.003	0.000	0.000	0.000	0.000
21	A	260	ILE	0	-0.064	-0.028	41.010	0.001	0.001	0.000	0.000	0.000	0.000
22	A	261	GLY	0	-0.020	-0.020	42.171	0.002	0.002	0.000	0.000	0.000	0.000
23	A	262	ASN	0	0.029	0.017	40.390	0.000	0.000	0.000	0.000	0.000	0.000
24	A	263	GLU	-1	-0.798	-0.883	34.869	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	264	THR	0	-0.036	-0.052	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	265	GLU	-1	-0.774	-0.868	36.580	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	266	LEU	0	0.005	0.018	33.542	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	267	LEU	0	0.017	-0.016	29.249	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	268	ARG	1	0.912	0.958	30.672	0.021	0.021	0.000	0.000	0.000	0.000
30	A	269	ASP	-1	-0.867	-0.936	31.805	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	270	THR	0	-0.079	-0.030	26.889	0.002	0.002	0.000	0.000	0.000	0.000
32	A	271	PHE	0	0.030	-0.009	24.262	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	272	THR	0	0.024	0.023	27.094	0.003	0.003	0.000	0.000	0.000	0.000
34	A	273	SER	0	-0.034	-0.010	27.596	0.002	0.002	0.000	0.000	0.000	0.000
35	A	274	LEU	0	-0.086	-0.051	22.306	0.001	0.001	0.000	0.000	0.000	0.000
36	A	275	GLY	0	-0.007	0.006	23.022	0.001	0.001	0.000	0.000	0.000	0.000
37	A	276	TYR	0	-0.042	-0.030	21.401	0.000	0.000	0.000	0.000	0.000	0.000
38	A	277	GLU	-1	-0.872	-0.934	26.706	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	278	VAL	0	-0.035	-0.029	30.060	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	279	GLN	0	-0.022	0.002	32.181	0.003	0.003	0.000	0.000	0.000	0.000
41	A	280	LYS	1	0.826	0.889	34.911	0.025	0.025	0.000	0.000	0.000	0.000
42	A	281	PHE	0	-0.019	-0.008	36.658	0.003	0.003	0.000	0.000	0.000	0.000
43	A	282	LEU	0	0.024	0.005	40.063	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	283	HIS	0	-0.019	-0.010	42.896	0.001	0.001	0.000	0.000	0.000	0.000
45	A	284	LEU	0	-0.001	0.016	40.450	0.001	0.001	0.000	0.000	0.000	0.000
46	A	285	SER	0	0.085	0.044	44.459	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	286	MET	0	-0.013	0.010	43.193	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	287	HIS	0	0.017	0.007	42.888	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	288	GLY	0	0.035	0.017	43.809	0.001	0.001	0.000	0.000	0.000	0.000
50	A	289	ILE	0	-0.001	-0.008	38.229	0.000	0.000	0.000	0.000	0.000	0.000
51	A	290	SER	0	-0.005	-0.008	38.947	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	291	GLN	0	-0.005	0.021	39.457	0.000	0.000	0.000	0.000	0.000	0.000
53	A	292	ILE	0	0.001	-0.004	37.053	0.001	0.001	0.000	0.000	0.000	0.000
54	A	293	LEU	0	-0.026	-0.024	33.712	0.000	0.000	0.000	0.000	0.000	0.000
55	A	294	GLY	0	0.029	-0.013	34.877	0.000	0.000	0.000	0.000	0.000	0.000
56	A	295	GLN	0	0.003	-0.005	36.161	0.003	0.003	0.000	0.000	0.000	0.000
57	A	296	PHE	0	0.012	-0.008	32.207	0.002	0.002	0.000	0.000	0.000	0.000
58	A	297	ALA	0	-0.021	0.013	31.152	0.000	0.000	0.000	0.000	0.000	0.000
59	A	298	CYS	0	-0.038	-0.017	31.322	0.001	0.001	0.000	0.000	0.000	0.000
60	A	299	MET	0	-0.041	0.005	31.595	0.003	0.003	0.000	0.000	0.000	0.000
61	A	300	PRO	0	0.040	0.013	30.806	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	301	GLU	-1	-0.737	-0.908	29.604	0.008	0.008	0.000	0.000	0.000	0.000
63	A	302	HIS	0	-0.015	-0.020	26.147	0.001	0.001	0.000	0.000	0.000	0.000
64	A	303	ARG	1	0.819	0.932	24.860	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	304	ASP	-1	-0.929	-0.971	24.144	0.040	0.040	0.000	0.000	0.000	0.000
66	A	305	TYR	0	-0.018	-0.013	23.059	0.004	0.004	0.000	0.000	0.000	0.000
67	A	306	ASP	-1	-0.772	-0.871	17.869	0.032	0.032	0.000	0.000	0.000	0.000
68	A	307	SER	0	-0.053	-0.030	19.042	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	308	PHE	0	0.034	0.022	21.305	0.010	0.010	0.000	0.000	0.000	0.000
70	A	309	VAL	0	0.001	0.015	24.116	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	310	CYS	0	-0.031	-0.004	26.245	0.009	0.009	0.000	0.000	0.000	0.000
72	A	311	VAL	0	0.028	0.011	29.450	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	312	LEU	0	-0.018	-0.004	31.652	0.005	0.005	0.000	0.000	0.000	0.000
74	A	313	VAL	0	0.017	0.013	34.849	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	314	SER	0	-0.024	-0.046	37.552	0.004	0.004	0.000	0.000	0.000	0.000
76	A	315	ARG	1	1.033	1.032	40.496	0.027	0.027	0.000	0.000	0.000	0.000
77	A	316	GLY	0	0.045	0.016	41.496	0.001	0.001	0.000	0.000	0.000	0.000
78	A	317	GLY	0	0.052	0.052	41.756	0.001	0.001	0.000	0.000	0.000	0.000
79	A	318	SER	0	-0.012	-0.019	38.885	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	319	GLN	0	-0.027	-0.029	35.778	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	320	SER	0	-0.029	-0.003	37.286	0.001	0.001	0.000	0.000	0.000	0.000
82	A	321	VAL	0	0.037	0.024	37.820	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	322	TYR	0	0.073	0.007	40.609	0.001	0.001	0.000	0.000	0.000	0.000
84	A	323	GLY	0	0.039	0.033	42.592	0.002	0.002	0.000	0.000	0.000	0.000
85	A	324	VAL	0	-0.089	-0.066	43.615	0.000	0.000	0.000	0.000	0.000	0.000
86	A	325	ASP	-1	-0.849	-0.918	46.964	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	326	GLN	0	-0.045	-0.015	48.647	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	327	THR	0	0.014	-0.007	47.245	0.001	0.001	0.000	0.000	0.000	0.000
89	A	328	HIS	0	0.044	0.014	48.345	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	329	SER	0	-0.060	-0.025	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	330	GLY	0	0.036	0.005	43.313	0.001	0.001	0.000	0.000	0.000	0.000
92	A	331	LEU	0	-0.031	-0.007	38.718	0.000	0.000	0.000	0.000	0.000	0.000
93	A	332	PRO	0	0.012	-0.003	38.160	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	333	LEU	0	0.055	0.018	33.601	0.000	0.000	0.000	0.000	0.000	0.000
95	A	334	HIS	0	-0.011	-0.011	32.682	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	335	HIS	0	0.001	-0.018	33.307	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	336	ILE	0	0.037	0.029	32.114	0.001	0.001	0.000	0.000	0.000	0.000
98	A	337	ARG	1	0.948	0.984	28.596	0.071	0.071	0.000	0.000	0.000	0.000
99	A	338	ARG	1	0.937	0.975	29.521	0.033	0.033	0.000	0.000	0.000	0.000
100	A	339	MET	0	-0.062	-0.011	31.301	0.002	0.002	0.000	0.000	0.000	0.000
101	A	340	PHE	0	0.032	0.014	27.543	0.002	0.002	0.000	0.000	0.000	0.000
102	A	341	MET	0	-0.046	-0.008	26.284	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	342	GLY	0	0.002	0.006	24.914	0.005	0.005	0.000	0.000	0.000	0.000
104	A	343	ASP	-1	-0.877	-0.948	25.660	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	344	SER	0	-0.027	-0.018	28.928	0.004	0.004	0.000	0.000	0.000	0.000
106	A	345	CYS	0	-0.057	-0.018	27.823	0.003	0.003	0.000	0.000	0.000	0.000
107	A	346	PRO	0	0.036	0.011	26.269	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	347	TYR	0	-0.049	-0.005	24.955	0.004	0.004	0.000	0.000	0.000	0.000
109	A	348	LEU	0	0.035	0.015	23.465	0.002	0.002	0.000	0.000	0.000	0.000
110	A	349	ALA	0	0.002	0.010	22.099	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	350	GLY	0	-0.056	-0.023	18.035	0.010	0.010	0.000	0.000	0.000	0.000
112	A	351	LYS	1	0.778	0.899	17.106	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	352	PRO	0	-0.046	-0.003	17.042	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	353	LYS	1	0.863	0.936	19.485	0.087	0.087	0.000	0.000	0.000	0.000
115	A	354	MET	0	-0.056	-0.024	20.572	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	355	PHE	0	0.014	0.006	24.096	0.011	0.011	0.000	0.000	0.000	0.000
117	A	356	PHE	0	0.013	0.003	23.651	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	357	ILE	0	0.013	0.001	29.181	0.007	0.007	0.000	0.000	0.000	0.000
119	A	358	GLN	0	0.053	0.053	32.681	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	359	ASN	0	-0.005	-0.025	35.522	0.006	0.006	0.000	0.000	0.000	0.000
121	A	360	TYR	0	0.018	0.010	38.297	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	361	VAL	0	0.007	-0.004	40.424	0.002	0.002	0.000	0.000	0.000	0.000
123	A	362	VAL	0	0.020	0.015	43.260	0.000	0.000	0.000	0.000	0.000	0.000
124	A	363	SER	0	-0.024	-0.001	45.277	0.000	0.000	0.000	0.000	0.000	0.000
125	A	396	HIS	0	0.063	0.017	19.859	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	397	ARG	1	0.921	0.965	21.838	0.045	0.045	0.000	0.000	0.000	0.000
127	A	398	GLU	-1	-0.941	-0.977	23.410	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	399	ALA	0	0.028	0.052	18.122	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	400	ASP	-1	-0.810	-0.881	16.632	-0.138	-0.138	0.000	0.000	0.000	0.000
130	A	401	PHE	0	0.016	0.022	19.085	0.014	0.014	0.000	0.000	0.000	0.000
131	A	402	PHE	0	0.014	-0.007	20.146	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	403	TRP	0	0.015	-0.007	22.618	0.015	0.015	0.000	0.000	0.000	0.000
133	A	404	SER	0	-0.005	-0.008	26.028	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	405	LEU	0	-0.004	-0.005	27.586	0.007	0.007	0.000	0.000	0.000	0.000
135	A	406	CYS	0	-0.032	0.002	31.240	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	407	THR	0	-0.011	-0.009	33.581	0.005	0.005	0.000	0.000	0.000	0.000
137	A	408	ALA	0	0.021	0.003	37.000	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	409	ASP	-1	-0.782	-0.879	39.916	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	410	MET	0	0.040	0.000	43.633	0.000	0.000	0.000	0.000	0.000	0.000
140	A	411	SER	0	-0.028	-0.024	45.939	0.001	0.001	0.000	0.000	0.000	0.000
141	A	412	LEU	0	0.020	0.003	42.106	0.001	0.001	0.000	0.000	0.000	0.000
142	A	413	LEU	0	-0.056	-0.033	43.351	0.001	0.001	0.000	0.000	0.000	0.000
143	A	414	GLU	-1	-0.996	-0.992	46.971	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	415	GLN	0	-0.033	-0.004	47.796	0.000	0.000	0.000	0.000	0.000	0.000
145	A	416	SER	0	0.007	0.019	47.008	0.001	0.001	0.000	0.000	0.000	0.000
146	A	417	HIS	0	0.009	0.008	45.941	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	418	SER	0	-0.025	-0.005	44.910	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	419	SER	0	0.011	-0.021	43.417	0.000	0.000	0.000	0.000	0.000	0.000
149	A	420	PRO	0	-0.021	0.002	37.775	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	421	SER	0	-0.004	-0.010	36.117	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	422	LEU	0	0.082	0.018	35.605	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	423	TYR	0	-0.019	-0.026	28.911	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	424	LEU	0	0.008	-0.001	31.676	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	425	GLN	0	-0.031	-0.015	32.270	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	426	CYS	0	-0.027	0.002	29.783	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	427	LEU	0	0.028	0.010	26.100	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	428	SER	0	-0.055	-0.020	27.327	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	429	GLN	0	0.009	0.002	28.491	0.002	0.002	0.000	0.000	0.000	0.000
159	A	430	LYS	1	0.934	0.969	24.476	0.099	0.099	0.000	0.000	0.000	0.000
160	A	431	LEU	0	0.005	0.004	22.314	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	432	ARG	1	0.868	0.929	23.801	0.044	0.044	0.000	0.000	0.000	0.000
162	A	433	GLN	0	-0.021	-0.023	25.848	0.001	0.001	0.000	0.000	0.000	0.000
163	A	434	GLU	-1	-0.854	-0.910	21.536	-0.111	-0.111	0.000	0.000	0.000	0.000
164	A	435	ARG	1	0.840	0.932	20.222	0.036	0.036	0.000	0.000	0.000	0.000
165	A	436	LYS	1	0.926	0.959	16.367	0.060	0.060	0.000	0.000	0.000	0.000
166	A	437	ARG	1	0.792	0.859	15.345	0.125	0.125	0.000	0.000	0.000	0.000
167	A	438	PRO	0	-0.027	-0.021	13.422	0.010	0.010	0.000	0.000	0.000	0.000
168	A	439	LEU	0	0.042	0.019	15.688	0.018	0.018	0.000	0.000	0.000	0.000
169	A	440	LEU	0	0.008	-0.008	15.791	0.018	0.018	0.000	0.000	0.000	0.000
170	A	441	ASP	-1	-0.855	-0.929	15.575	-0.284	-0.284	0.000	0.000	0.000	0.000
171	A	442	LEU	0	-0.021	-0.001	18.700	0.020	0.020	0.000	0.000	0.000	0.000
172	A	443	HIS	0	0.055	0.052	21.533	0.022	0.022	0.000	0.000	0.000	0.000
173	A	444	ILE	0	-0.004	0.017	19.962	0.013	0.013	0.000	0.000	0.000	0.000
174	A	445	GLU	-1	-0.803	-0.887	22.490	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	446	LEU	0	-0.007	-0.003	24.958	0.011	0.011	0.000	0.000	0.000	0.000
176	A	447	ASN	0	-0.024	-0.014	25.012	0.012	0.012	0.000	0.000	0.000	0.000
177	A	448	GLY	0	0.003	0.001	27.055	0.007	0.007	0.000	0.000	0.000	0.000
178	A	449	TYR	0	0.002	-0.005	28.776	0.006	0.006	0.000	0.000	0.000	0.000
179	A	450	MET	0	-0.014	-0.015	30.802	0.008	0.008	0.000	0.000	0.000	0.000
180	A	451	TYR	0	-0.035	-0.012	29.114	0.003	0.003	0.000	0.000	0.000	0.000
181	A	452	ASP	-1	-0.839	-0.900	33.052	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	453	TRP	0	0.011	0.002	34.912	0.004	0.004	0.000	0.000	0.000	0.000
183	A	454	ASN	0	0.021	-0.024	35.780	0.006	0.006	0.000	0.000	0.000	0.000
184	A	455	SER	0	-0.124	-0.060	37.441	0.003	0.003	0.000	0.000	0.000	0.000
185	A	456	ARG	1	0.846	0.914	37.035	0.057	0.057	0.000	0.000	0.000	0.000
186	A	457	VAL	0	-0.001	0.029	41.075	0.002	0.002	0.000	0.000	0.000	0.000
187	A	458	SER	0	-0.034	-0.028	43.530	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	459	ALA	0	-0.017	-0.039	43.591	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	460	LYS	1	0.950	0.965	43.293	0.030	0.030	0.000	0.000	0.000	0.000
190	A	461	GLU	-1	-0.813	-0.885	43.070	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	462	LYS	1	0.837	0.952	39.014	0.048	0.048	0.000	0.000	0.000	0.000
192	A	463	TYR	0	0.025	0.001	35.468	0.001	0.001	0.000	0.000	0.000	0.000
193	A	464	TYR	0	-0.003	0.010	34.531	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	465	VAL	0	0.010	-0.005	28.680	0.002	0.002	0.000	0.000	0.000	0.000
195	A	466	TRP	0	-0.002	0.009	29.258	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	467	LEU	0	-0.026	-0.018	21.752	0.000	0.000	0.000	0.000	0.000	0.000
197	A	468	GLN	0	0.007	0.019	24.411	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	469	HIS	0	-0.010	-0.019	16.909	0.009	0.009	0.000	0.000	0.000	0.000
199	A	470	THR	0	0.005	-0.025	19.587	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	471	LEU	0	-0.039	-0.009	15.362	0.000	0.000	0.000	0.000	0.000	0.000
201	A	472	ARG	1	0.871	0.922	12.952	0.155	0.155	0.000	0.000	0.000	0.000
202	A	473	LYS	1	0.927	0.976	9.943	0.092	0.092	0.000	0.000	0.000	0.000
203	A	474	LYS	1	0.929	0.980	9.294	0.812	0.812	0.000	0.000	0.000	0.000
204	A	475	LEU	0	0.018	-0.004	11.222	0.041	0.041	0.000	0.000	0.000	0.000
205	A	476	ILE	0	-0.009	-0.006	11.462	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	477	LEU	0	0.000	0.009	15.087	0.019	0.019	0.000	0.000	0.000	0.000
207	A	478	SER	0	0.032	0.010	16.735	0.017	0.017	0.000	0.000	0.000	0.000
208	A	479	TYR	0	-0.007	-0.001	13.167	-0.010	-0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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