FMO DATABASE

FMODB ID: G61Y1

Calculation Name: 4JQZ-B-Xray372

Preferred Name: Caspase-3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JQZ

Chain ID: B

ChEMBL ID: CHEMBL2334

UniProt ID: P42574

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2261249.629573
FMO2-HF: Nuclear repulsion	2183189.910301
FMO2-HF: Total energy	-78059.719271
FMO2-MP2: Total energy	-78283.049957

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(B:33:ALA)

Summations of interaction energy for fragment #1(B:33:ALA)

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.
-2.89	0.193	0.11	-1.275	-1.92	-0.004

Interaction energy analysis for fragmet #1(B:33:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.001

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	B	35	ASN	0	0.026	0.014	3.035	-2.832	-0.090	0.110	-1.213	-1.640	-0.004
4	B	36	SER	0	0.025	0.024	4.082	0.295	0.636	0.000	-0.062	-0.280	0.000
5	B	37	TYR	0	-0.014	-0.037	5.487	0.073	0.073	0.000	0.000	0.000	0.000
6	B	38	LYS	1	0.824	0.901	7.087	0.000	0.000	0.000	0.000	0.000	0.000
7	B	39	MET	0	-0.026	-0.018	7.997	0.148	0.148	0.000	0.000	0.000	0.000
8	B	40	ASP	-1	-0.817	-0.894	8.605	-0.145	-0.145	0.000	0.000	0.000	0.000
9	B	41	TYR	0	-0.064	-0.024	10.751	0.061	0.061	0.000	0.000	0.000	0.000
10	B	42	PRO	0	-0.029	-0.018	13.719	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	43	GLU	-1	-0.822	-0.897	17.092	-0.068	-0.068	0.000	0.000	0.000	0.000
12	B	44	MET	0	0.042	0.033	13.985	-0.023	-0.023	0.000	0.000	0.000	0.000
13	B	45	GLY	0	0.056	0.019	16.882	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	46	LEU	0	-0.029	0.002	19.614	0.006	0.006	0.000	0.000	0.000	0.000
15	B	47	CYS	0	-0.037	-0.014	22.343	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	48	ILE	0	0.005	0.005	24.438	0.009	0.009	0.000	0.000	0.000	0.000
17	B	49	ILE	0	0.016	0.013	27.533	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	50	ILE	0	-0.011	-0.006	29.822	0.007	0.007	0.000	0.000	0.000	0.000
19	B	51	ASN	0	-0.048	-0.019	32.920	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	52	ASN	0	-0.010	0.009	35.657	0.004	0.004	0.000	0.000	0.000	0.000
21	B	53	LYS	1	0.855	0.928	38.555	0.052	0.052	0.000	0.000	0.000	0.000
22	B	54	ASN	0	-0.023	-0.005	40.875	0.003	0.003	0.000	0.000	0.000	0.000
23	B	67	THR	0	0.053	-0.007	36.057	0.002	0.002	0.000	0.000	0.000	0.000
24	B	68	ASP	-1	-0.782	-0.876	35.513	-0.060	-0.060	0.000	0.000	0.000	0.000
25	B	69	VAL	0	0.011	0.004	35.678	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	70	ASP	-1	-0.773	-0.871	32.326	-0.087	-0.087	0.000	0.000	0.000	0.000
27	B	71	ALA	0	0.001	-0.003	31.333	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	72	ALA	0	-0.005	-0.007	31.368	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	73	ASN	0	0.033	0.018	29.748	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	74	LEU	0	0.024	0.014	26.472	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	75	ARG	1	0.841	0.903	26.431	0.067	0.067	0.000	0.000	0.000	0.000
32	B	76	GLU	-1	-0.831	-0.913	26.842	-0.101	-0.101	0.000	0.000	0.000	0.000
33	B	77	THR	0	0.023	0.007	23.084	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	78	PHE	0	0.041	-0.002	19.888	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	79	ARG	1	0.921	0.962	22.195	0.073	0.073	0.000	0.000	0.000	0.000
36	B	80	ASN	0	-0.028	0.003	22.654	0.006	0.006	0.000	0.000	0.000	0.000
37	B	81	LEU	0	-0.037	0.001	17.453	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	82	LYS	1	0.901	0.948	14.384	0.175	0.175	0.000	0.000	0.000	0.000
39	B	83	TYR	0	-0.010	-0.012	16.495	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	84	GLU	-1	-0.806	-0.883	21.341	-0.060	-0.060	0.000	0.000	0.000	0.000
41	B	85	VAL	0	-0.034	-0.019	24.408	0.002	0.002	0.000	0.000	0.000	0.000
42	B	86	ARG	1	0.697	0.814	26.797	0.075	0.075	0.000	0.000	0.000	0.000
43	B	87	ASN	0	0.037	0.032	29.886	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	88	LYS	1	0.927	0.963	32.490	0.059	0.059	0.000	0.000	0.000	0.000
45	B	89	ASN	0	0.002	-0.009	34.942	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	90	ASP	-1	-0.804	-0.913	38.132	-0.046	-0.046	0.000	0.000	0.000	0.000
47	B	91	LEU	0	-0.025	0.005	35.428	0.002	0.002	0.000	0.000	0.000	0.000
48	B	92	THR	0	0.024	-0.018	39.461	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	93	ARG	1	0.890	0.923	39.031	0.036	0.036	0.000	0.000	0.000	0.000
50	B	94	GLU	-1	-0.803	-0.892	38.769	-0.039	-0.039	0.000	0.000	0.000	0.000
51	B	95	GLU	-1	-0.759	-0.855	38.784	-0.040	-0.040	0.000	0.000	0.000	0.000
52	B	96	ILE	0	-0.038	-0.012	33.733	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	97	VAL	0	-0.042	-0.034	34.043	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	98	GLU	-1	-0.869	-0.910	34.510	-0.035	-0.035	0.000	0.000	0.000	0.000
55	B	99	LEU	0	0.016	0.007	31.589	0.000	0.000	0.000	0.000	0.000	0.000
56	B	100	MET	0	-0.024	-0.023	27.203	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	101	ARG	1	0.740	0.861	29.651	0.034	0.034	0.000	0.000	0.000	0.000
58	B	102	ASP	-1	-0.792	-0.876	31.179	-0.036	-0.036	0.000	0.000	0.000	0.000
59	B	103	VAL	0	0.002	0.003	26.041	0.000	0.000	0.000	0.000	0.000	0.000
60	B	104	SER	0	-0.098	-0.044	26.358	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	105	LYS	1	0.936	0.961	26.960	0.035	0.035	0.000	0.000	0.000	0.000
62	B	106	GLU	-1	-0.774	-0.839	26.388	-0.056	-0.056	0.000	0.000	0.000	0.000
63	B	107	ASP	-1	-0.813	-0.884	23.439	-0.032	-0.032	0.000	0.000	0.000	0.000
64	B	108	HIS	0	-0.067	-0.051	20.220	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	109	SER	0	-0.022	-0.049	19.079	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	110	LYS	1	0.844	0.914	17.882	0.045	0.045	0.000	0.000	0.000	0.000
67	B	111	ARG	1	0.804	0.904	17.564	0.065	0.065	0.000	0.000	0.000	0.000
68	B	112	SER	0	0.034	0.001	12.941	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	113	SER	0	-0.027	-0.017	14.426	-0.030	-0.030	0.000	0.000	0.000	0.000
70	B	114	PHE	0	-0.009	-0.008	16.552	0.029	0.029	0.000	0.000	0.000	0.000
71	B	115	VAL	0	0.019	0.022	19.615	-0.013	-0.013	0.000	0.000	0.000	0.000
72	B	116	CYS	0	-0.068	-0.028	21.941	0.017	0.017	0.000	0.000	0.000	0.000
73	B	117	VAL	0	0.016	-0.007	25.544	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	118	LEU	0	-0.018	-0.009	27.805	0.009	0.009	0.000	0.000	0.000	0.000
75	B	119	LEU	0	-0.007	0.003	31.000	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	120	SER	0	0.004	-0.016	33.936	0.004	0.004	0.000	0.000	0.000	0.000
77	B	121	HIS	0	0.071	0.060	37.099	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	122	GLY	0	0.007	-0.041	35.929	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	123	GLU	-1	-0.865	-0.931	36.476	-0.056	-0.056	0.000	0.000	0.000	0.000
80	B	124	GLU	-1	-0.884	-0.929	34.387	-0.068	-0.068	0.000	0.000	0.000	0.000
81	B	125	GLY	0	-0.093	-0.050	31.793	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	126	ILE	0	-0.098	-0.039	31.610	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	127	ILE	0	0.016	0.001	32.909	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	128	PHE	0	-0.045	-0.013	35.521	0.004	0.004	0.000	0.000	0.000	0.000
85	B	129	GLY	0	0.009	-0.009	38.632	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	130	THR	0	-0.026	-0.017	39.813	0.001	0.001	0.000	0.000	0.000	0.000
87	B	131	ASN	0	-0.056	-0.035	42.818	0.002	0.002	0.000	0.000	0.000	0.000
88	B	132	GLY	0	0.027	0.012	42.767	0.002	0.002	0.000	0.000	0.000	0.000
89	B	133	PRO	0	-0.012	0.012	40.113	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	134	VAL	0	-0.018	-0.019	35.833	0.003	0.003	0.000	0.000	0.000	0.000
91	B	135	ASP	-1	-0.819	-0.914	34.633	-0.062	-0.062	0.000	0.000	0.000	0.000
92	B	136	LEU	0	0.029	0.012	28.314	0.000	0.000	0.000	0.000	0.000	0.000
93	B	137	LYS	1	0.919	0.946	29.058	0.064	0.064	0.000	0.000	0.000	0.000
94	B	138	LYS	1	0.883	0.947	31.372	0.043	0.043	0.000	0.000	0.000	0.000
95	B	139	ILE	0	0.003	0.003	28.966	0.002	0.002	0.000	0.000	0.000	0.000
96	B	140	THR	0	0.067	0.028	26.513	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	141	ASN	0	-0.030	-0.019	26.964	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	142	PHE	0	-0.050	-0.023	28.635	0.006	0.006	0.000	0.000	0.000	0.000
99	B	143	PHE	0	0.036	0.009	23.363	0.003	0.003	0.000	0.000	0.000	0.000
100	B	144	ARG	1	0.805	0.893	23.193	0.043	0.043	0.000	0.000	0.000	0.000
101	B	145	GLY	0	0.026	0.007	21.500	0.004	0.004	0.000	0.000	0.000	0.000
102	B	146	ASP	-1	-0.831	-0.904	22.272	-0.036	-0.036	0.000	0.000	0.000	0.000
103	B	147	ARG	1	0.875	0.956	25.012	0.048	0.048	0.000	0.000	0.000	0.000
104	B	148	CYS	0	-0.022	0.003	23.511	0.003	0.003	0.000	0.000	0.000	0.000
105	B	149	ARG	1	0.972	0.975	18.579	0.000	0.000	0.000	0.000	0.000	0.000
106	B	150	SER	0	0.031	0.020	20.707	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	151	LEU	0	0.041	0.008	18.549	-0.009	-0.009	0.000	0.000	0.000	0.000
108	B	152	THR	0	-0.031	-0.021	18.123	-0.021	-0.021	0.000	0.000	0.000	0.000
109	B	153	GLY	0	-0.006	0.010	14.750	0.017	0.017	0.000	0.000	0.000	0.000
110	B	154	LYS	1	0.822	0.941	13.358	0.054	0.054	0.000	0.000	0.000	0.000
111	B	155	PRO	0	0.004	0.017	13.009	0.033	0.033	0.000	0.000	0.000	0.000
112	B	156	LYS	1	0.813	0.908	15.850	0.183	0.183	0.000	0.000	0.000	0.000
113	B	157	LEU	0	-0.035	-0.022	16.676	0.000	0.000	0.000	0.000	0.000	0.000
114	B	158	PHE	0	0.025	0.006	20.652	0.019	0.019	0.000	0.000	0.000	0.000
115	B	159	ILE	0	-0.027	-0.009	21.888	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	160	ILE	0	0.025	0.009	25.694	0.009	0.009	0.000	0.000	0.000	0.000
117	B	161	GLN	0	0.026	-0.001	29.175	-0.008	-0.008	0.000	0.000	0.000	0.000
118	B	162	ALA	0	0.034	0.036	32.024	0.004	0.004	0.000	0.000	0.000	0.000
119	B	185	HIS	0	-0.006	-0.013	35.890	0.001	0.001	0.000	0.000	0.000	0.000
120	B	186	LYS	1	0.969	0.983	32.278	0.057	0.057	0.000	0.000	0.000	0.000
121	B	187	ILE	0	0.062	0.039	27.106	0.001	0.001	0.000	0.000	0.000	0.000
122	B	188	PRO	0	-0.031	-0.016	26.957	0.002	0.002	0.000	0.000	0.000	0.000
123	B	189	VAL	0	0.032	0.023	23.762	-0.011	-0.011	0.000	0.000	0.000	0.000
124	B	190	GLU	-1	-0.842	-0.913	23.081	-0.064	-0.064	0.000	0.000	0.000	0.000
125	B	191	ALA	0	0.053	0.015	17.976	-0.014	-0.014	0.000	0.000	0.000	0.000
126	B	192	ASP	-1	-0.852	-0.902	14.770	-0.239	-0.239	0.000	0.000	0.000	0.000
127	B	193	PHE	0	0.001	0.002	17.016	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	194	LEU	0	0.003	-0.007	17.198	-0.017	-0.017	0.000	0.000	0.000	0.000
129	B	195	TYR	0	0.002	-0.013	20.432	0.012	0.012	0.000	0.000	0.000	0.000
130	B	196	ALA	0	0.002	0.017	22.396	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	197	TYR	0	-0.003	-0.005	24.404	0.002	0.002	0.000	0.000	0.000	0.000
132	B	198	SER	0	0.034	0.027	28.202	0.000	0.000	0.000	0.000	0.000	0.000
133	B	199	THR	0	0.010	0.009	30.954	0.007	0.007	0.000	0.000	0.000	0.000
134	B	212	GLY	0	0.011	0.008	35.881	0.001	0.001	0.000	0.000	0.000	0.000
135	B	213	SER	0	-0.069	-0.067	33.355	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	214	TRP	0	0.069	0.016	33.209	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	215	PHE	0	-0.002	0.015	25.759	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	216	ILE	0	0.015	0.009	28.262	-0.009	-0.009	0.000	0.000	0.000	0.000
139	B	217	GLN	0	0.023	0.013	28.571	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	218	SER	0	-0.058	-0.049	27.936	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	219	LEU	0	0.033	0.020	22.234	-0.010	-0.010	0.000	0.000	0.000	0.000
142	B	220	CYS	0	-0.019	-0.010	23.927	-0.014	-0.014	0.000	0.000	0.000	0.000
143	B	221	ALA	0	-0.017	0.003	25.020	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	222	MET	0	-0.052	-0.019	21.869	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	223	LEU	0	-0.006	-0.002	19.018	-0.016	-0.016	0.000	0.000	0.000	0.000
146	B	224	LYS	1	0.826	0.905	20.508	0.097	0.097	0.000	0.000	0.000	0.000
147	B	225	GLN	0	-0.007	0.009	22.121	0.002	0.002	0.000	0.000	0.000	0.000
148	B	226	TYR	0	-0.024	-0.047	18.079	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	227	ALA	0	0.050	0.038	16.428	-0.031	-0.031	0.000	0.000	0.000	0.000
150	B	228	ASP	-1	-0.850	-0.908	14.212	-0.248	-0.248	0.000	0.000	0.000	0.000
151	B	229	LYS	1	0.780	0.868	14.300	0.198	0.198	0.000	0.000	0.000	0.000
152	B	230	LEU	0	-0.039	-0.019	12.884	-0.039	-0.039	0.000	0.000	0.000	0.000
153	B	231	GLU	-1	-0.695	-0.834	10.173	-0.508	-0.508	0.000	0.000	0.000	0.000
154	B	232	PHE	0	0.048	0.004	12.427	0.078	0.078	0.000	0.000	0.000	0.000
155	B	233	MET	0	0.013	0.007	14.260	0.070	0.070	0.000	0.000	0.000	0.000
156	B	234	HIS	0	-0.008	0.013	13.224	0.075	0.075	0.000	0.000	0.000	0.000
157	B	235	ILE	0	-0.058	-0.030	15.919	0.040	0.040	0.000	0.000	0.000	0.000
158	B	236	LEU	0	0.008	-0.006	18.629	0.031	0.031	0.000	0.000	0.000	0.000
159	B	237	THR	0	-0.003	-0.010	19.282	0.025	0.025	0.000	0.000	0.000	0.000
160	B	238	ARG	1	0.885	0.943	19.623	0.219	0.219	0.000	0.000	0.000	0.000
161	B	239	VAL	0	0.000	0.016	22.999	0.015	0.015	0.000	0.000	0.000	0.000
162	B	240	ASN	0	0.011	0.007	24.431	0.009	0.009	0.000	0.000	0.000	0.000
163	B	241	ARG	1	0.972	0.988	23.370	0.156	0.156	0.000	0.000	0.000	0.000
164	B	242	LYS	1	0.904	0.975	27.074	0.114	0.114	0.000	0.000	0.000	0.000
165	B	243	VAL	0	0.016	0.004	28.828	0.007	0.007	0.000	0.000	0.000	0.000
166	B	244	ALA	0	0.014	0.004	30.253	0.007	0.007	0.000	0.000	0.000	0.000
167	B	245	THR	0	-0.002	-0.017	30.887	0.005	0.005	0.000	0.000	0.000	0.000
168	B	246	GLU	-1	-0.898	-0.967	32.652	-0.090	-0.090	0.000	0.000	0.000	0.000
169	B	247	PHE	0	-0.058	-0.044	34.270	0.005	0.005	0.000	0.000	0.000	0.000
170	B	248	GLU	-1	-1.001	-0.971	34.529	-0.078	-0.078	0.000	0.000	0.000	0.000
171	B	249	SER	0	-0.066	-0.019	38.011	0.004	0.004	0.000	0.000	0.000	0.000
172	B	261	GLN	0	0.021	0.009	34.995	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	262	ILE	0	-0.061	-0.037	28.379	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	263	PRO	0	-0.026	-0.005	26.926	0.002	0.002	0.000	0.000	0.000	0.000
175	B	264	CYS	0	-0.006	0.012	26.871	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	265	ILE	0	-0.001	-0.008	20.103	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	266	VAL	0	-0.004	-0.009	23.055	0.001	0.001	0.000	0.000	0.000	0.000
178	B	267	SER	0	0.017	-0.008	16.560	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	268	MET	0	-0.016	-0.001	18.692	0.016	0.016	0.000	0.000	0.000	0.000
180	B	269	LEU	0	-0.058	-0.018	13.431	0.010	0.010	0.000	0.000	0.000	0.000
181	B	270	THR	0	-0.035	-0.024	12.853	-0.014	-0.014	0.000	0.000	0.000	0.000
182	B	271	LYS	1	0.791	0.908	6.908	0.522	0.522	0.000	0.000	0.000	0.000
183	B	272	GLU	-1	-0.866	-0.910	6.793	-1.101	-1.101	0.000	0.000	0.000	0.000
184	B	273	LEU	0	-0.027	-0.036	8.522	-0.108	-0.108	0.000	0.000	0.000	0.000
185	B	274	TYR	0	-0.021	-0.031	6.401	0.185	0.185	0.000	0.000	0.000	0.000
186	B	275	PHE	0	-0.043	-0.025	10.528	0.005	0.005	0.000	0.000	0.000	0.000
187	B	276	TYR	0	-0.031	-0.016	10.099	0.053	0.053	0.000	0.000	0.000	0.000
188	B	277	HIS	0	0.029	0.024	8.397	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:33:ALA)