FMO DATABASE

FMODB ID: 85LNY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2266474.261827
FMO2-HF: Nuclear repulsion	2188414.058543
FMO2-HF: Total energy	-78060.203284
FMO2-MP2: Total energy	-78283.61915

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.
-5.521	-3.014	2.6	-2.142	-2.966	-0.019

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 : 0.027 / q_NPA : -0.006

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	0.013	0.001	2.191	-5.252	-3.105	2.600	-2.054	-2.694	-0.019
4	B	36	SER	0	0.006	0.004	4.091	0.513	0.873	0.000	-0.088	-0.272	0.000
5	B	37	TYR	0	-0.033	-0.049	5.651	0.082	0.082	0.000	0.000	0.000	0.000
6	B	38	LYS	1	0.829	0.907	7.465	-0.019	-0.019	0.000	0.000	0.000	0.000
7	B	39	MET	0	-0.030	-0.021	8.383	0.137	0.137	0.000	0.000	0.000	0.000
8	B	40	ASP	-1	-0.806	-0.891	9.142	-0.116	-0.116	0.000	0.000	0.000	0.000
9	B	41	TYR	0	-0.049	-0.016	11.248	0.063	0.063	0.000	0.000	0.000	0.000
10	B	42	PRO	0	-0.052	-0.031	14.178	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	43	GLU	-1	-0.811	-0.885	17.535	-0.070	-0.070	0.000	0.000	0.000	0.000
12	B	44	MET	0	0.035	0.040	13.961	-0.015	-0.015	0.000	0.000	0.000	0.000
13	B	45	GLY	0	0.067	0.024	17.116	-0.021	-0.021	0.000	0.000	0.000	0.000
14	B	46	LEU	0	-0.050	-0.008	19.896	0.009	0.009	0.000	0.000	0.000	0.000
15	B	47	CYS	0	-0.041	-0.019	22.478	-0.016	-0.016	0.000	0.000	0.000	0.000
16	B	48	ILE	0	0.000	0.005	24.817	0.012	0.012	0.000	0.000	0.000	0.000
17	B	49	ILE	0	0.019	0.017	28.089	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	50	ILE	0	-0.018	-0.019	30.226	0.008	0.008	0.000	0.000	0.000	0.000
19	B	51	ASN	0	-0.033	-0.026	33.435	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	52	ASN	0	-0.035	-0.016	35.998	0.005	0.005	0.000	0.000	0.000	0.000
21	B	53	LYS	1	0.869	0.917	38.799	0.062	0.062	0.000	0.000	0.000	0.000
22	B	54	ASN	0	-0.041	-0.014	40.837	0.004	0.004	0.000	0.000	0.000	0.000
23	B	67	THR	0	0.049	-0.001	36.128	0.002	0.002	0.000	0.000	0.000	0.000
24	B	68	ASP	-1	-0.796	-0.870	35.827	-0.070	-0.070	0.000	0.000	0.000	0.000
25	B	69	VAL	0	0.014	0.005	35.483	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	70	ASP	-1	-0.769	-0.865	32.366	-0.104	-0.104	0.000	0.000	0.000	0.000
27	B	71	ALA	0	0.009	-0.002	31.626	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	72	ALA	0	-0.015	-0.001	32.070	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	73	ASN	0	0.021	0.001	29.875	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	74	LEU	0	0.035	0.017	26.648	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	75	ARG	1	0.838	0.893	26.872	0.078	0.078	0.000	0.000	0.000	0.000
32	B	76	GLU	-1	-0.823	-0.899	27.568	-0.113	-0.113	0.000	0.000	0.000	0.000
33	B	77	THR	0	0.032	0.011	23.351	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	78	PHE	0	0.042	-0.003	20.517	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	79	ARG	1	0.930	0.970	22.655	0.080	0.080	0.000	0.000	0.000	0.000
36	B	80	ASN	0	-0.058	-0.017	23.162	0.006	0.006	0.000	0.000	0.000	0.000
37	B	81	LEU	0	-0.049	-0.008	18.154	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	82	LYS	1	0.871	0.916	14.683	0.186	0.186	0.000	0.000	0.000	0.000
39	B	83	TYR	0	-0.020	-0.013	16.698	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	84	GLU	-1	-0.795	-0.876	21.820	-0.067	-0.067	0.000	0.000	0.000	0.000
41	B	85	VAL	0	-0.031	-0.019	24.812	0.000	0.000	0.000	0.000	0.000	0.000
42	B	86	ARG	1	0.686	0.806	27.011	0.087	0.087	0.000	0.000	0.000	0.000
43	B	87	ASN	0	0.039	0.036	30.154	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	88	LYS	1	0.920	0.962	32.790	0.068	0.068	0.000	0.000	0.000	0.000
45	B	89	ASN	0	0.014	0.000	35.577	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	90	ASP	-1	-0.824	-0.914	38.526	-0.056	-0.056	0.000	0.000	0.000	0.000
47	B	91	LEU	0	0.022	0.036	35.923	0.002	0.002	0.000	0.000	0.000	0.000
48	B	92	THR	0	0.032	-0.006	39.954	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	93	ARG	1	0.876	0.914	38.903	0.045	0.045	0.000	0.000	0.000	0.000
50	B	94	GLU	-1	-0.794	-0.875	38.696	-0.049	-0.049	0.000	0.000	0.000	0.000
51	B	95	GLU	-1	-0.773	-0.860	39.040	-0.050	-0.050	0.000	0.000	0.000	0.000
52	B	96	ILE	0	-0.020	-0.005	33.841	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	97	VAL	0	-0.043	-0.034	34.416	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	98	GLU	-1	-0.868	-0.906	35.197	-0.042	-0.042	0.000	0.000	0.000	0.000
55	B	99	LEU	0	0.002	-0.003	32.026	0.000	0.000	0.000	0.000	0.000	0.000
56	B	100	MET	0	-0.026	-0.021	27.686	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	101	ARG	1	0.741	0.840	30.284	0.041	0.041	0.000	0.000	0.000	0.000
58	B	102	ASP	-1	-0.778	-0.842	31.274	-0.046	-0.046	0.000	0.000	0.000	0.000
59	B	103	VAL	0	0.025	0.011	26.763	0.000	0.000	0.000	0.000	0.000	0.000
60	B	104	SER	0	-0.091	-0.047	26.674	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	105	LYS	1	0.850	0.909	27.671	0.058	0.058	0.000	0.000	0.000	0.000
62	B	106	GLU	-1	-0.726	-0.808	26.596	-0.067	-0.067	0.000	0.000	0.000	0.000
63	B	107	ASP	-1	-0.823	-0.885	23.244	-0.042	-0.042	0.000	0.000	0.000	0.000
64	B	108	HIS	0	-0.023	-0.032	20.467	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	109	SER	0	-0.036	-0.042	19.046	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	110	LYS	1	0.854	0.912	17.758	0.043	0.043	0.000	0.000	0.000	0.000
67	B	111	ARG	1	0.788	0.890	17.902	0.080	0.080	0.000	0.000	0.000	0.000
68	B	112	SER	0	0.035	0.008	13.077	0.001	0.001	0.000	0.000	0.000	0.000
69	B	113	SER	0	-0.013	-0.003	14.484	-0.031	-0.031	0.000	0.000	0.000	0.000
70	B	114	PHE	0	-0.005	0.000	16.776	0.036	0.036	0.000	0.000	0.000	0.000
71	B	115	VAL	0	-0.001	0.011	20.010	-0.022	-0.022	0.000	0.000	0.000	0.000
72	B	116	CYS	0	-0.075	-0.027	22.322	0.022	0.022	0.000	0.000	0.000	0.000
73	B	117	VAL	0	0.013	-0.002	25.636	-0.011	-0.011	0.000	0.000	0.000	0.000
74	B	118	LEU	0	-0.008	0.001	27.956	0.010	0.010	0.000	0.000	0.000	0.000
75	B	119	LEU	0	0.000	0.001	31.126	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	120	SER	0	-0.011	-0.028	34.010	0.004	0.004	0.000	0.000	0.000	0.000
77	B	121	HIS	0	0.081	0.058	37.110	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	122	GLY	0	0.002	-0.028	35.938	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	123	GLU	-1	-0.866	-0.923	36.268	-0.073	-0.073	0.000	0.000	0.000	0.000
80	B	124	GLU	-1	-0.885	-0.934	33.943	-0.089	-0.089	0.000	0.000	0.000	0.000
81	B	125	GLY	0	-0.058	-0.036	31.461	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	126	ILE	0	-0.103	-0.039	31.353	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	127	ILE	0	0.025	0.012	32.860	0.000	0.000	0.000	0.000	0.000	0.000
84	B	128	PHE	0	-0.030	-0.021	35.599	0.005	0.005	0.000	0.000	0.000	0.000
85	B	129	GLY	0	0.040	0.021	38.589	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	130	THR	0	-0.027	-0.028	39.957	0.002	0.002	0.000	0.000	0.000	0.000
87	B	131	ASN	0	-0.060	-0.033	43.119	0.003	0.003	0.000	0.000	0.000	0.000
88	B	132	GLY	0	-0.009	-0.002	43.260	0.002	0.002	0.000	0.000	0.000	0.000
89	B	133	PRO	0	-0.007	-0.003	40.011	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	134	VAL	0	-0.023	-0.028	35.808	0.004	0.004	0.000	0.000	0.000	0.000
91	B	135	ASP	-1	-0.813	-0.902	34.332	-0.081	-0.081	0.000	0.000	0.000	0.000
92	B	136	LEU	0	0.039	0.028	28.096	0.000	0.000	0.000	0.000	0.000	0.000
93	B	137	LYS	1	0.894	0.926	28.652	0.086	0.086	0.000	0.000	0.000	0.000
94	B	138	LYS	1	0.870	0.933	31.414	0.057	0.057	0.000	0.000	0.000	0.000
95	B	139	ILE	0	0.004	0.014	29.205	0.004	0.004	0.000	0.000	0.000	0.000
96	B	140	THR	0	0.044	0.006	26.259	0.004	0.004	0.000	0.000	0.000	0.000
97	B	141	ASN	0	0.021	0.012	27.017	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	142	PHE	0	-0.060	-0.024	29.261	0.009	0.009	0.000	0.000	0.000	0.000
99	B	143	PHE	0	0.026	-0.003	23.877	0.004	0.004	0.000	0.000	0.000	0.000
100	B	144	ARG	1	0.795	0.882	23.352	0.065	0.065	0.000	0.000	0.000	0.000
101	B	145	GLY	0	0.006	0.007	21.427	0.004	0.004	0.000	0.000	0.000	0.000
102	B	146	ASP	-1	-0.818	-0.896	22.207	-0.052	-0.052	0.000	0.000	0.000	0.000
103	B	147	ARG	1	0.883	0.945	25.208	0.060	0.060	0.000	0.000	0.000	0.000
104	B	148	CYS	0	-0.014	-0.004	23.912	0.004	0.004	0.000	0.000	0.000	0.000
105	B	149	ARG	1	0.973	0.989	18.735	0.006	0.006	0.000	0.000	0.000	0.000
106	B	150	SER	0	0.026	0.016	20.886	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	151	LEU	0	0.021	0.001	18.713	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	152	THR	0	-0.042	-0.041	18.300	-0.021	-0.021	0.000	0.000	0.000	0.000
109	B	153	GLY	0	0.004	0.015	14.632	0.020	0.020	0.000	0.000	0.000	0.000
110	B	154	LYS	1	0.833	0.945	13.279	0.069	0.069	0.000	0.000	0.000	0.000
111	B	155	PRO	0	0.012	0.010	13.406	0.039	0.039	0.000	0.000	0.000	0.000
112	B	156	LYS	1	0.794	0.908	16.079	0.233	0.233	0.000	0.000	0.000	0.000
113	B	157	LEU	0	-0.022	-0.010	16.645	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	158	PHE	0	0.027	-0.003	20.601	0.022	0.022	0.000	0.000	0.000	0.000
115	B	159	ILE	0	-0.007	0.003	21.875	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	160	ILE	0	0.007	-0.011	25.591	0.012	0.012	0.000	0.000	0.000	0.000
117	B	161	GLN	0	0.022	0.018	29.205	-0.010	-0.010	0.000	0.000	0.000	0.000
118	B	162	ALA	0	0.047	0.041	32.129	0.006	0.006	0.000	0.000	0.000	0.000
119	B	185	HIS	0	0.000	-0.013	35.763	0.000	0.000	0.000	0.000	0.000	0.000
120	B	186	LYS	1	0.941	0.977	32.164	0.077	0.077	0.000	0.000	0.000	0.000
121	B	187	ILE	0	0.059	0.040	26.934	0.002	0.002	0.000	0.000	0.000	0.000
122	B	188	PRO	0	-0.022	-0.013	27.115	0.001	0.001	0.000	0.000	0.000	0.000
123	B	189	VAL	0	0.021	0.023	23.524	-0.014	-0.014	0.000	0.000	0.000	0.000
124	B	190	GLU	-1	-0.797	-0.884	23.289	-0.086	-0.086	0.000	0.000	0.000	0.000
125	B	191	ALA	0	0.032	0.006	18.304	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	192	ASP	-1	-0.824	-0.887	15.014	-0.286	-0.286	0.000	0.000	0.000	0.000
127	B	193	PHE	0	-0.007	-0.003	17.143	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	194	LEU	0	0.004	-0.004	17.490	-0.025	-0.025	0.000	0.000	0.000	0.000
129	B	195	TYR	0	-0.010	-0.019	20.468	0.015	0.015	0.000	0.000	0.000	0.000
130	B	196	ALA	0	0.006	0.004	22.316	-0.011	-0.011	0.000	0.000	0.000	0.000
131	B	197	TYR	0	-0.028	-0.028	24.345	0.004	0.004	0.000	0.000	0.000	0.000
132	B	198	SER	0	0.005	0.012	28.142	0.000	0.000	0.000	0.000	0.000	0.000
133	B	199	THR	0	0.022	0.008	31.046	0.007	0.007	0.000	0.000	0.000	0.000
134	B	212	GLY	0	0.020	0.009	35.183	0.001	0.001	0.000	0.000	0.000	0.000
135	B	213	SER	0	-0.056	-0.063	33.335	0.001	0.001	0.000	0.000	0.000	0.000
136	B	214	TRP	0	0.049	0.015	32.709	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	215	PHE	0	0.043	0.043	25.575	-0.007	-0.007	0.000	0.000	0.000	0.000
138	B	216	ILE	0	0.004	0.006	28.157	-0.011	-0.011	0.000	0.000	0.000	0.000
139	B	217	GLN	0	-0.041	-0.031	28.558	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	218	SER	0	-0.055	-0.047	27.486	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	219	LEU	0	0.017	0.005	22.154	-0.011	-0.011	0.000	0.000	0.000	0.000
142	B	220	CYS	0	-0.023	-0.006	23.784	-0.015	-0.015	0.000	0.000	0.000	0.000
143	B	221	ALA	0	0.002	0.014	24.874	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	222	MET	0	-0.043	-0.019	21.854	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	223	LEU	0	-0.001	-0.007	18.968	-0.020	-0.020	0.000	0.000	0.000	0.000
146	B	224	LYS	1	0.833	0.892	20.469	0.107	0.107	0.000	0.000	0.000	0.000
147	B	225	GLN	0	0.012	0.030	22.259	0.005	0.005	0.000	0.000	0.000	0.000
148	B	226	TYR	0	-0.010	-0.037	17.734	0.000	0.000	0.000	0.000	0.000	0.000
149	B	227	ALA	0	0.028	0.027	16.297	-0.041	-0.041	0.000	0.000	0.000	0.000
150	B	228	ASP	-1	-0.845	-0.906	14.818	-0.273	-0.273	0.000	0.000	0.000	0.000
151	B	229	LYS	1	0.783	0.865	14.152	0.222	0.222	0.000	0.000	0.000	0.000
152	B	230	LEU	0	-0.038	-0.021	12.728	-0.046	-0.046	0.000	0.000	0.000	0.000
153	B	231	GLU	-1	-0.695	-0.837	10.117	-0.640	-0.640	0.000	0.000	0.000	0.000
154	B	232	PHE	0	0.023	-0.008	12.072	0.100	0.100	0.000	0.000	0.000	0.000
155	B	233	MET	0	0.008	0.003	14.297	0.089	0.089	0.000	0.000	0.000	0.000
156	B	234	HIS	0	-0.001	0.018	12.972	0.101	0.101	0.000	0.000	0.000	0.000
157	B	235	ILE	0	-0.050	-0.017	15.868	0.050	0.050	0.000	0.000	0.000	0.000
158	B	236	LEU	0	0.022	0.003	18.591	0.038	0.038	0.000	0.000	0.000	0.000
159	B	237	THR	0	-0.014	-0.016	19.176	0.032	0.032	0.000	0.000	0.000	0.000
160	B	238	ARG	1	0.864	0.938	19.276	0.267	0.267	0.000	0.000	0.000	0.000
161	B	239	VAL	0	-0.017	0.003	22.713	0.018	0.018	0.000	0.000	0.000	0.000
162	B	240	ASN	0	0.016	0.000	24.327	0.014	0.014	0.000	0.000	0.000	0.000
163	B	241	ARG	1	0.982	0.994	23.450	0.189	0.189	0.000	0.000	0.000	0.000
164	B	242	LYS	1	0.887	0.975	27.021	0.134	0.134	0.000	0.000	0.000	0.000
165	B	243	VAL	0	0.022	0.006	28.754	0.009	0.009	0.000	0.000	0.000	0.000
166	B	244	ALA	0	-0.003	0.003	30.132	0.008	0.008	0.000	0.000	0.000	0.000
167	B	245	THR	0	0.022	-0.008	30.896	0.007	0.007	0.000	0.000	0.000	0.000
168	B	246	GLU	-1	-0.846	-0.938	31.993	-0.109	-0.109	0.000	0.000	0.000	0.000
169	B	247	PHE	0	-0.036	-0.036	33.984	0.007	0.007	0.000	0.000	0.000	0.000
170	B	248	GLU	-1	-1.003	-0.981	33.817	-0.100	-0.100	0.000	0.000	0.000	0.000
171	B	249	SER	0	-0.080	-0.026	37.561	0.006	0.006	0.000	0.000	0.000	0.000
172	B	261	GLN	0	0.012	0.004	34.736	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	262	ILE	0	-0.047	-0.031	28.097	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	263	PRO	0	-0.023	0.000	26.704	0.003	0.003	0.000	0.000	0.000	0.000
175	B	264	CYS	0	-0.007	0.017	27.171	-0.011	-0.011	0.000	0.000	0.000	0.000
176	B	265	ILE	0	0.014	-0.008	20.356	-0.007	-0.007	0.000	0.000	0.000	0.000
177	B	266	VAL	0	-0.008	-0.003	22.995	0.001	0.001	0.000	0.000	0.000	0.000
178	B	267	SER	0	0.016	0.001	16.470	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	268	MET	0	-0.026	-0.006	18.682	0.018	0.018	0.000	0.000	0.000	0.000
180	B	269	LEU	0	-0.059	-0.019	13.473	0.013	0.013	0.000	0.000	0.000	0.000
181	B	270	THR	0	-0.036	-0.030	12.640	-0.040	-0.040	0.000	0.000	0.000	0.000
182	B	271	LYS	1	0.788	0.907	6.883	0.736	0.736	0.000	0.000	0.000	0.000
183	B	272	GLU	-1	-0.818	-0.886	6.069	-1.847	-1.847	0.000	0.000	0.000	0.000
184	B	273	LEU	0	-0.035	-0.030	8.773	-0.084	-0.084	0.000	0.000	0.000	0.000
185	B	274	TYR	0	-0.029	-0.025	6.409	0.242	0.242	0.000	0.000	0.000	0.000
186	B	275	PHE	0	-0.021	-0.023	11.076	0.013	0.013	0.000	0.000	0.000	0.000
187	B	276	TYR	0	-0.046	-0.017	10.563	0.060	0.060	0.000	0.000	0.000	0.000
188	B	277	HIS	0	0.054	0.038	8.762	-0.059	-0.059	0.000	0.000	0.000	0.000

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