FMO DATABASE

FMODB ID: 39V3L

Calculation Name: 1CAX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CAX

Chain ID: B

ChEMBL ID:

UniProt ID: P50477

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1841862.558365
FMO2-HF: Nuclear repulsion	1769692.84401
FMO2-HF: Total energy	-72169.714355
FMO2-MP2: Total energy	-72382.317264

3D Structure Molmil

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:241:THR)

Summations of interaction energy for fragment #1(B:241:THR)

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.
-0.433	1.635	-0.032	-1.077	-0.96	-0.003

Interaction energy analysis for fragmet #1(B:241:THR)

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 : -0.025

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	243	SER	0	0.020	0.019	3.792	0.781	2.849	-0.032	-1.077	-0.960	-0.003
4	B	244	SER	0	0.009	-0.003	7.004	0.205	0.205	0.000	0.000	0.000	0.000
5	B	245	GLN	0	-0.031	-0.013	4.823	-1.044	-1.044	0.000	0.000	0.000	0.000
6	B	246	ASP	-1	-0.858	-0.929	6.540	0.724	0.724	0.000	0.000	0.000	0.000
7	B	247	LYS	1	0.886	0.916	8.488	0.259	0.259	0.000	0.000	0.000	0.000
8	B	248	PRO	0	-0.021	0.056	10.552	0.086	0.086	0.000	0.000	0.000	0.000
9	B	249	PHE	0	0.007	-0.009	6.013	-0.265	-0.265	0.000	0.000	0.000	0.000
10	B	250	ASN	0	-0.005	-0.010	4.955	-0.046	-0.046	0.000	0.000	0.000	0.000
11	B	251	LEU	0	0.038	0.030	8.500	0.303	0.303	0.000	0.000	0.000	0.000
12	B	252	ARG	1	0.915	0.942	6.633	-1.050	-1.050	0.000	0.000	0.000	0.000
13	B	253	SER	0	0.052	0.012	12.612	-0.080	-0.080	0.000	0.000	0.000	0.000
14	B	254	ARG	1	0.876	0.936	13.380	-0.531	-0.531	0.000	0.000	0.000	0.000
15	B	255	ASP	-1	-0.908	-0.945	16.427	0.337	0.337	0.000	0.000	0.000	0.000
16	B	256	PRO	0	-0.024	0.011	20.033	-0.021	-0.021	0.000	0.000	0.000	0.000
17	B	257	ILE	0	-0.031	-0.031	22.857	0.001	0.001	0.000	0.000	0.000	0.000
18	B	258	TYR	0	0.039	0.004	25.790	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	259	SER	0	-0.102	-0.012	26.338	0.008	0.008	0.000	0.000	0.000	0.000
20	B	260	ASN	0	0.058	0.015	28.275	0.000	0.000	0.000	0.000	0.000	0.000
21	B	261	ASN	0	-0.019	-0.018	30.134	0.001	0.001	0.000	0.000	0.000	0.000
22	B	262	TYR	0	0.058	0.037	31.917	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	263	GLY	0	0.042	0.006	28.472	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	264	LYS	1	0.892	0.929	23.341	-0.195	-0.195	0.000	0.000	0.000	0.000
25	B	265	LEU	0	0.038	0.023	24.371	-0.014	-0.014	0.000	0.000	0.000	0.000
26	B	266	TYR	0	-0.008	0.029	19.072	0.021	0.021	0.000	0.000	0.000	0.000
27	B	267	GLU	-1	-0.764	-0.873	21.802	0.061	0.061	0.000	0.000	0.000	0.000
28	B	268	ILE	0	-0.084	-0.042	16.884	0.041	0.041	0.000	0.000	0.000	0.000
29	B	269	THR	0	0.047	0.021	20.182	-0.017	-0.017	0.000	0.000	0.000	0.000
30	B	270	PRO	0	0.088	0.036	21.112	0.017	0.017	0.000	0.000	0.000	0.000
31	B	271	GLU	-1	-0.834	-0.929	21.991	0.074	0.074	0.000	0.000	0.000	0.000
32	B	272	LYS	1	0.882	0.946	19.470	-0.176	-0.176	0.000	0.000	0.000	0.000
33	B	273	ASN	0	-0.051	-0.024	14.362	0.009	0.009	0.000	0.000	0.000	0.000
34	B	274	SER	0	0.014	0.003	15.449	-0.025	-0.025	0.000	0.000	0.000	0.000
35	B	275	GLN	0	0.071	0.031	12.356	0.037	0.037	0.000	0.000	0.000	0.000
36	B	276	LEU	0	-0.029	-0.012	17.245	-0.016	-0.016	0.000	0.000	0.000	0.000
37	B	277	ARG	1	0.916	0.930	19.430	-0.037	-0.037	0.000	0.000	0.000	0.000
38	B	278	ASP	-1	-0.979	-0.980	19.761	-0.091	-0.091	0.000	0.000	0.000	0.000
39	B	279	LEU	0	-0.080	-0.044	19.447	-0.028	-0.028	0.000	0.000	0.000	0.000
40	B	280	ASP	-1	-0.903	-0.941	23.298	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	281	ILE	0	-0.003	-0.033	20.875	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	282	LEU	0	-0.051	-0.001	21.970	0.009	0.009	0.000	0.000	0.000	0.000
43	B	283	LEU	0	-0.048	-0.039	16.846	-0.021	-0.021	0.000	0.000	0.000	0.000
44	B	284	ASN	0	-0.005	-0.008	20.661	0.033	0.033	0.000	0.000	0.000	0.000
45	B	285	CYM	-1	-0.861	-0.929	19.058	0.088	0.088	0.000	0.000	0.000	0.000
46	B	286	LEU	0	-0.053	-0.018	21.151	0.019	0.019	0.000	0.000	0.000	0.000
47	B	287	GLN	0	0.090	0.036	20.530	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	288	MET	0	-0.057	-0.038	24.654	0.007	0.007	0.000	0.000	0.000	0.000
49	B	289	ASN	0	-0.009	-0.001	28.441	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	290	GLU	-1	-1.002	-0.935	30.544	0.038	0.038	0.000	0.000	0.000	0.000
51	B	291	GLY	0	-0.032	-0.015	33.224	0.002	0.002	0.000	0.000	0.000	0.000
52	B	292	ALA	0	-0.068	-0.025	32.525	0.000	0.000	0.000	0.000	0.000	0.000
53	B	293	LEU	0	0.061	0.004	34.645	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	294	PHE	0	-0.056	-0.020	29.975	0.007	0.007	0.000	0.000	0.000	0.000
55	B	295	VAL	0	0.049	0.012	33.870	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	296	PRO	0	0.001	0.003	36.032	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	297	HIS	1	0.856	0.935	32.787	-0.040	-0.040	0.000	0.000	0.000	0.000
58	B	298	TYR	0	-0.047	-0.009	35.699	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	299	ASN	0	0.081	0.059	31.248	0.015	0.015	0.000	0.000	0.000	0.000
60	B	300	SER	0	-0.044	-0.004	34.096	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	301	ARG	1	0.932	0.943	33.183	-0.021	-0.021	0.000	0.000	0.000	0.000
62	B	302	ALA	0	-0.009	0.039	28.594	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	303	THR	0	-0.021	-0.013	30.202	0.002	0.002	0.000	0.000	0.000	0.000
64	B	304	VAL	0	-0.026	-0.013	26.835	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	305	ILE	0	0.003	0.025	25.918	0.000	0.000	0.000	0.000	0.000	0.000
66	B	306	LEU	0	0.021	-0.007	25.755	0.003	0.003	0.000	0.000	0.000	0.000
67	B	307	VAL	0	0.019	0.007	22.926	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	308	ALA	0	-0.011	0.003	25.141	0.016	0.016	0.000	0.000	0.000	0.000
69	B	309	ASN	0	-0.076	-0.063	19.491	0.001	0.001	0.000	0.000	0.000	0.000
70	B	310	GLU	-1	-0.860	-0.927	22.932	0.000	0.000	0.000	0.000	0.000	0.000
71	B	311	GLY	0	0.097	0.075	24.729	0.014	0.014	0.000	0.000	0.000	0.000
72	B	312	ARG	1	0.853	0.917	28.475	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	313	ALA	0	0.005	-0.005	30.819	0.008	0.008	0.000	0.000	0.000	0.000
74	B	314	GLU	-1	-0.912	-0.980	32.773	0.005	0.005	0.000	0.000	0.000	0.000
75	B	315	VAL	0	-0.046	-0.019	33.222	0.006	0.006	0.000	0.000	0.000	0.000
76	B	316	GLU	-1	-0.920	-0.951	36.094	0.008	0.008	0.000	0.000	0.000	0.000
77	B	317	LEU	0	-0.020	-0.022	36.102	0.003	0.003	0.000	0.000	0.000	0.000
78	B	318	VAL	0	0.009	-0.013	39.111	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	319	GLY	0	0.041	0.019	41.447	0.001	0.001	0.000	0.000	0.000	0.000
80	B	320	LEU	0	-0.017	-0.001	43.364	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	321	GLU	-1	-0.854	-0.951	41.633	-0.019	-0.019	0.000	0.000	0.000	0.000
82	B	322	GLN	0	0.073	0.040	44.503	0.001	0.001	0.000	0.000	0.000	0.000
83	B	323	GLN	0	0.093	0.024	46.922	0.002	0.002	0.000	0.000	0.000	0.000
84	B	324	GLN	0	-0.069	-0.017	45.785	0.003	0.003	0.000	0.000	0.000	0.000
85	B	325	GLN	0	-0.042	-0.038	49.823	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	326	GLN	0	-0.012	-0.014	51.365	0.000	0.000	0.000	0.000	0.000	0.000
87	B	327	GLY	0	-0.029	-0.057	54.045	0.000	0.000	0.000	0.000	0.000	0.000
88	B	328	LEU	0	0.043	0.027	54.079	0.001	0.001	0.000	0.000	0.000	0.000
89	B	329	GLU	-1	-0.907	-0.936	54.868	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	330	SER	0	-0.067	-0.040	56.121	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	331	MET	0	-0.117	0.024	47.842	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	332	GLN	0	0.034	0.017	47.317	0.001	0.001	0.000	0.000	0.000	0.000
93	B	333	LEU	0	0.012	-0.015	45.950	0.000	0.000	0.000	0.000	0.000	0.000
94	B	334	ARG	1	0.889	0.981	44.819	0.018	0.018	0.000	0.000	0.000	0.000
95	B	335	ARG	1	0.976	0.994	42.912	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	336	TYR	0	-0.130	-0.081	40.180	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	337	ALA	0	0.021	-0.007	39.291	0.003	0.003	0.000	0.000	0.000	0.000
98	B	338	ALA	0	-0.028	-0.004	36.215	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	339	THR	0	0.002	0.034	36.293	0.004	0.004	0.000	0.000	0.000	0.000
100	B	340	LEU	0	-0.051	-0.008	30.255	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	341	SER	0	0.042	-0.007	30.573	0.010	0.010	0.000	0.000	0.000	0.000
102	B	342	GLU	-1	-0.868	-0.953	24.423	-0.056	-0.056	0.000	0.000	0.000	0.000
103	B	343	GLY	0	-0.038	0.003	25.794	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	344	ASP	-1	-0.926	-0.944	26.731	-0.061	-0.061	0.000	0.000	0.000	0.000
105	B	345	ILE	0	-0.032	-0.043	25.802	0.004	0.004	0.000	0.000	0.000	0.000
106	B	346	ILE	0	-0.058	-0.014	29.643	0.003	0.003	0.000	0.000	0.000	0.000
107	B	347	VAL	0	0.007	-0.003	30.271	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	348	ILE	0	-0.075	-0.053	30.550	0.003	0.003	0.000	0.000	0.000	0.000
109	B	349	PRO	0	0.047	0.012	32.830	0.003	0.003	0.000	0.000	0.000	0.000
110	B	350	SER	0	0.045	0.018	34.756	0.005	0.005	0.000	0.000	0.000	0.000
111	B	351	SER	0	-0.027	-0.009	35.690	0.004	0.004	0.000	0.000	0.000	0.000
112	B	352	PHE	0	-0.018	0.003	37.757	0.003	0.003	0.000	0.000	0.000	0.000
113	B	353	PRO	0	-0.032	-0.016	37.280	0.003	0.003	0.000	0.000	0.000	0.000
114	B	354	VAL	0	-0.047	-0.031	33.630	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	355	ALA	0	0.027	0.017	36.083	0.006	0.006	0.000	0.000	0.000	0.000
116	B	356	LEU	0	-0.019	-0.011	30.573	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	357	LYS	1	0.990	0.988	34.410	-0.024	-0.024	0.000	0.000	0.000	0.000
118	B	358	ALA	0	-0.052	-0.025	31.694	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	359	ALA	0	-0.041	-0.018	33.455	0.004	0.004	0.000	0.000	0.000	0.000
120	B	360	SER	0	0.054	-0.078	30.366	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	361	ASP	-1	-0.859	-0.868	27.861	0.068	0.068	0.000	0.000	0.000	0.000
122	B	362	LEU	0	0.013	0.003	27.297	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	363	ASN	0	-0.085	-0.033	20.678	0.012	0.012	0.000	0.000	0.000	0.000
124	B	364	MET	0	-0.026	0.020	24.281	-0.015	-0.015	0.000	0.000	0.000	0.000
125	B	365	VAL	0	0.070	0.024	18.965	0.017	0.017	0.000	0.000	0.000	0.000
126	B	366	GLY	0	-0.031	-0.021	22.067	-0.014	-0.014	0.000	0.000	0.000	0.000
127	B	367	ILE	0	-0.023	-0.015	20.260	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	368	GLY	0	0.022	0.006	23.469	0.000	0.000	0.000	0.000	0.000	0.000
129	B	369	VAL	0	0.053	0.030	25.483	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	370	ASN	0	-0.009	-0.016	27.635	0.001	0.001	0.000	0.000	0.000	0.000
131	B	371	ALA	0	-0.066	-0.029	25.682	0.009	0.009	0.000	0.000	0.000	0.000
132	B	372	GLU	-1	-0.823	-0.876	27.166	0.036	0.036	0.000	0.000	0.000	0.000
133	B	373	ASN	0	-0.062	-0.029	28.487	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	374	ASN	0	-0.017	0.004	29.093	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	375	GLU	-1	-0.905	-0.947	30.629	0.062	0.062	0.000	0.000	0.000	0.000
136	B	376	ARG	1	0.801	0.849	27.396	-0.077	-0.077	0.000	0.000	0.000	0.000
137	B	377	ASN	0	-0.012	0.009	33.437	0.008	0.008	0.000	0.000	0.000	0.000
138	B	378	PHE	0	-0.013	-0.011	32.434	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	379	LEU	0	-0.009	-0.004	37.995	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	380	ALA	0	0.006	-0.019	40.085	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	381	GLY	0	0.029	0.035	39.202	0.004	0.004	0.000	0.000	0.000	0.000
142	B	382	HIS	0	0.025	0.019	39.446	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	383	LYS	1	0.956	0.965	34.533	-0.110	-0.110	0.000	0.000	0.000	0.000
144	B	384	GLU	-1	-0.883	-0.935	33.637	0.098	0.098	0.000	0.000	0.000	0.000
145	B	385	ASN	0	-0.027	-0.008	38.100	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	386	VAL	0	0.085	0.015	41.092	0.000	0.000	0.000	0.000	0.000	0.000
147	B	387	ILE	0	0.009	-0.028	42.704	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	388	ARG	1	0.874	0.958	41.677	-0.068	-0.068	0.000	0.000	0.000	0.000
149	B	389	GLN	0	-0.113	-0.049	42.857	0.005	0.005	0.000	0.000	0.000	0.000
150	B	390	ILE	0	-0.011	0.048	46.423	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	391	PRO	0	0.019	0.004	49.679	0.001	0.001	0.000	0.000	0.000	0.000
152	B	392	ARG	1	0.895	0.966	52.548	-0.043	-0.043	0.000	0.000	0.000	0.000
153	B	393	GLN	0	0.028	0.017	55.647	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	394	VAL	0	0.011	0.014	53.545	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	395	SER	0	0.022	0.030	52.450	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	396	ASP	-1	-0.896	-0.960	54.213	0.025	0.025	0.000	0.000	0.000	0.000
157	B	397	LEU	0	-0.075	-0.023	57.730	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	398	THR	0	-0.120	-0.076	52.179	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	399	PHE	0	-0.023	-0.020	49.568	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	400	PRO	0	-0.051	-0.036	55.383	0.000	0.000	0.000	0.000	0.000	0.000
161	B	401	GLY	0	0.014	0.033	56.940	0.000	0.000	0.000	0.000	0.000	0.000
162	B	402	SER	0	0.057	0.036	58.018	0.000	0.000	0.000	0.000	0.000	0.000
163	B	403	GLY	0	0.040	-0.019	55.886	0.001	0.001	0.000	0.000	0.000	0.000
164	B	404	GLU	-1	-1.021	-1.062	54.733	0.037	0.037	0.000	0.000	0.000	0.000
165	B	405	GLU	-1	-0.901	-0.954	54.797	0.030	0.030	0.000	0.000	0.000	0.000
166	B	406	VAL	0	0.056	0.023	52.089	0.000	0.000	0.000	0.000	0.000	0.000
167	B	407	GLU	-1	-0.836	-0.908	51.308	0.047	0.047	0.000	0.000	0.000	0.000
168	B	408	GLU	-1	-1.025	-0.989	50.551	0.041	0.041	0.000	0.000	0.000	0.000
169	B	409	LEU	0	0.027	-0.022	48.983	0.002	0.002	0.000	0.000	0.000	0.000
170	B	410	LEU	0	-0.064	-0.006	46.720	0.003	0.003	0.000	0.000	0.000	0.000
171	B	411	GLU	-1	-0.869	-0.944	45.948	0.062	0.062	0.000	0.000	0.000	0.000
172	B	412	ASN	0	-0.045	-0.001	47.058	0.004	0.004	0.000	0.000	0.000	0.000
173	B	413	GLN	0	-0.085	-0.025	41.376	0.004	0.004	0.000	0.000	0.000	0.000
174	B	414	LYS	1	0.964	0.975	40.882	-0.060	-0.060	0.000	0.000	0.000	0.000
175	B	415	GLU	-1	-0.958	-0.981	37.095	0.101	0.101	0.000	0.000	0.000	0.000
176	B	416	SER	0	-0.031	-0.040	35.580	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	417	TYR	0	-0.035	-0.022	32.354	0.001	0.001	0.000	0.000	0.000	0.000
178	B	418	PHE	0	0.030	0.007	28.157	-0.009	-0.009	0.000	0.000	0.000	0.000
179	B	419	VAL	0	-0.042	-0.033	33.798	0.005	0.005	0.000	0.000	0.000	0.000
180	B	420	ASP	-1	-0.823	-0.916	37.063	0.054	0.054	0.000	0.000	0.000	0.000
181	B	421	GLY	0	-0.013	0.000	38.532	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	422	GLN	0	-0.093	-0.047	40.213	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	423	PRO	0	-0.039	-0.026	42.476	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	424	ARG	1	1.026	1.031	45.507	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:241:THR)