FMO DATABASE

FMODB ID: 94VN2

Calculation Name: 1CAX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	184
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1838272.989997
FMO2-HF: Nuclear repulsion	1766096.342181
FMO2-HF: Total energy	-72176.647816
FMO2-MP2: Total energy	-72388.201213

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: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.
0.504	1.842	-0.014	-0.655	-0.669	0.001

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 : -0.003 / q_NPA : -0.014

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	0.022	0.020	3.872	2.173	3.511	-0.014	-0.655	-0.669	0.001
4	B	244	SER	0	-0.015	-0.017	7.101	0.236	0.236	0.000	0.000	0.000	0.000
5	B	245	GLN	0	-0.025	-0.023	4.826	-0.875	-0.875	0.000	0.000	0.000	0.000
6	B	246	ASP	-1	-0.887	-0.925	6.546	-0.233	-0.233	0.000	0.000	0.000	0.000
7	B	247	LYS	1	0.874	0.923	8.542	0.482	0.482	0.000	0.000	0.000	0.000
8	B	248	PRO	0	0.063	0.035	9.811	0.032	0.032	0.000	0.000	0.000	0.000
9	B	249	PHE	0	-0.017	0.008	6.275	-0.172	-0.172	0.000	0.000	0.000	0.000
10	B	250	ASN	0	-0.004	0.001	5.322	-0.430	-0.430	0.000	0.000	0.000	0.000
11	B	251	LEU	0	0.044	0.024	8.233	0.086	0.086	0.000	0.000	0.000	0.000
12	B	252	ARG	1	0.935	0.945	7.167	-0.960	-0.960	0.000	0.000	0.000	0.000
13	B	253	SER	0	0.051	0.027	12.142	-0.055	-0.055	0.000	0.000	0.000	0.000
14	B	254	ARG	1	0.740	0.830	13.134	-0.301	-0.301	0.000	0.000	0.000	0.000
15	B	255	ASP	-1	-0.767	-0.842	16.408	0.259	0.259	0.000	0.000	0.000	0.000
16	B	256	PRO	0	-0.038	0.000	20.071	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	257	ILE	0	-0.011	-0.009	22.913	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	258	TYR	0	0.025	0.022	25.642	-0.011	-0.011	0.000	0.000	0.000	0.000
19	B	259	SER	0	0.018	-0.009	26.196	0.013	0.013	0.000	0.000	0.000	0.000
20	B	260	ASN	0	-0.039	-0.014	28.277	0.002	0.002	0.000	0.000	0.000	0.000
21	B	261	ASN	0	-0.020	-0.013	29.803	0.008	0.008	0.000	0.000	0.000	0.000
22	B	262	TYR	0	-0.024	-0.022	32.091	0.000	0.000	0.000	0.000	0.000	0.000
23	B	263	GLY	0	0.046	0.012	28.811	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	264	LYS	1	0.881	0.937	23.486	-0.166	-0.166	0.000	0.000	0.000	0.000
25	B	265	LEU	0	0.033	0.023	24.409	-0.007	-0.007	0.000	0.000	0.000	0.000
26	B	266	TYR	0	-0.018	-0.006	19.412	0.018	0.018	0.000	0.000	0.000	0.000
27	B	267	GLU	-1	-0.724	-0.837	21.078	0.032	0.032	0.000	0.000	0.000	0.000
28	B	268	ILE	0	-0.088	-0.028	16.171	0.017	0.017	0.000	0.000	0.000	0.000
29	B	269	THR	0	0.057	-0.001	19.532	-0.015	-0.015	0.000	0.000	0.000	0.000
30	B	270	PRO	0	0.056	0.035	21.111	0.003	0.003	0.000	0.000	0.000	0.000
31	B	271	GLU	-1	-0.812	-0.900	22.293	0.001	0.001	0.000	0.000	0.000	0.000
32	B	272	LYS	1	0.812	0.916	19.613	-0.075	-0.075	0.000	0.000	0.000	0.000
33	B	273	ASN	0	-0.011	-0.023	13.946	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	274	SER	0	0.040	0.029	15.203	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	275	GLN	0	0.026	0.004	11.420	0.076	0.076	0.000	0.000	0.000	0.000
36	B	276	LEU	0	-0.007	-0.003	15.935	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	277	ARG	1	0.840	0.905	18.942	0.053	0.053	0.000	0.000	0.000	0.000
38	B	278	ASP	-1	-0.972	-0.980	19.471	-0.160	-0.160	0.000	0.000	0.000	0.000
39	B	279	LEU	0	-0.075	-0.045	19.044	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	280	ASP	-1	-0.844	-0.923	22.734	-0.031	-0.031	0.000	0.000	0.000	0.000
41	B	281	ILE	0	-0.028	-0.018	20.718	0.008	0.008	0.000	0.000	0.000	0.000
42	B	282	LEU	0	-0.058	-0.014	21.465	0.001	0.001	0.000	0.000	0.000	0.000
43	B	283	LEU	0	-0.016	-0.004	16.337	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	284	ASN	0	-0.074	-0.060	20.210	0.007	0.007	0.000	0.000	0.000	0.000
45	B	285	CYM	-1	-0.776	-0.818	18.841	0.154	0.154	0.000	0.000	0.000	0.000
46	B	286	LEU	0	0.006	0.001	20.970	0.007	0.007	0.000	0.000	0.000	0.000
47	B	287	GLN	0	-0.087	-0.086	19.512	0.011	0.011	0.000	0.000	0.000	0.000
48	B	288	MET	0	-0.064	-0.028	24.961	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	289	ASN	0	0.012	0.016	28.680	0.007	0.007	0.000	0.000	0.000	0.000
50	B	290	GLU	-1	-0.891	-0.953	30.883	0.064	0.064	0.000	0.000	0.000	0.000
51	B	291	GLY	0	-0.033	-0.013	33.794	0.000	0.000	0.000	0.000	0.000	0.000
52	B	292	ALA	0	-0.024	-0.001	32.825	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	293	LEU	0	-0.031	-0.022	34.949	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	294	PHE	0	0.000	-0.004	29.619	0.003	0.003	0.000	0.000	0.000	0.000
55	B	295	VAL	0	0.020	0.002	33.811	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	296	PRO	0	-0.003	0.001	35.966	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	297	HIS	1	0.832	0.931	32.310	-0.042	-0.042	0.000	0.000	0.000	0.000
58	B	298	TYR	0	0.024	0.026	35.688	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	299	ASN	0	0.013	0.004	30.808	0.009	0.009	0.000	0.000	0.000	0.000
60	B	300	SER	0	-0.038	-0.023	33.602	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	301	ARG	1	0.872	0.925	31.971	0.007	0.007	0.000	0.000	0.000	0.000
62	B	302	ALA	0	0.005	0.027	28.261	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	303	THR	0	-0.002	-0.005	30.317	0.005	0.005	0.000	0.000	0.000	0.000
64	B	304	VAL	0	-0.029	-0.022	26.440	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	305	ILE	0	-0.005	0.010	25.896	0.003	0.003	0.000	0.000	0.000	0.000
66	B	306	LEU	0	-0.002	-0.011	25.868	0.004	0.004	0.000	0.000	0.000	0.000
67	B	307	VAL	0	0.022	0.005	23.485	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	308	ALA	0	0.006	0.011	24.811	0.012	0.012	0.000	0.000	0.000	0.000
69	B	309	ASN	0	-0.089	-0.060	19.806	-0.015	-0.015	0.000	0.000	0.000	0.000
70	B	310	GLU	-1	-0.838	-0.915	23.212	0.111	0.111	0.000	0.000	0.000	0.000
71	B	311	GLY	0	0.041	0.028	25.325	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	312	ARG	1	0.869	0.932	29.092	-0.045	-0.045	0.000	0.000	0.000	0.000
73	B	313	ALA	0	-0.003	-0.001	31.058	0.005	0.005	0.000	0.000	0.000	0.000
74	B	314	GLU	-1	-0.847	-0.917	33.070	0.037	0.037	0.000	0.000	0.000	0.000
75	B	315	VAL	0	-0.009	0.003	33.100	0.002	0.002	0.000	0.000	0.000	0.000
76	B	316	GLU	-1	-0.849	-0.922	35.923	0.021	0.021	0.000	0.000	0.000	0.000
77	B	317	LEU	0	0.009	-0.004	35.631	0.002	0.002	0.000	0.000	0.000	0.000
78	B	318	VAL	0	-0.026	-0.022	38.981	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	319	GLY	0	0.065	0.033	41.261	0.000	0.000	0.000	0.000	0.000	0.000
80	B	320	LEU	0	-0.017	-0.001	43.235	0.000	0.000	0.000	0.000	0.000	0.000
81	B	321	GLU	-1	-0.856	-0.903	41.766	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	322	GLN	0	0.048	0.018	44.749	0.000	0.000	0.000	0.000	0.000	0.000
83	B	323	GLN	0	0.050	0.033	46.381	0.001	0.001	0.000	0.000	0.000	0.000
84	B	324	GLN	0	0.032	-0.001	45.752	0.002	0.002	0.000	0.000	0.000	0.000
85	B	325	GLN	0	-0.131	-0.043	50.080	0.001	0.001	0.000	0.000	0.000	0.000
86	B	326	GLN	0	-0.007	-0.018	51.069	0.000	0.000	0.000	0.000	0.000	0.000
87	B	327	GLY	0	-0.007	-0.013	53.863	0.000	0.000	0.000	0.000	0.000	0.000
88	B	328	LEU	0	0.001	-0.003	53.389	0.001	0.001	0.000	0.000	0.000	0.000
89	B	329	GLU	-1	-0.880	-0.912	54.675	0.000	0.000	0.000	0.000	0.000	0.000
90	B	330	SER	0	-0.038	-0.037	56.171	0.000	0.000	0.000	0.000	0.000	0.000
91	B	331	MET	0	-0.102	-0.035	47.251	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	332	GLN	0	0.015	0.012	46.829	0.001	0.001	0.000	0.000	0.000	0.000
93	B	333	LEU	0	0.044	0.015	46.632	0.000	0.000	0.000	0.000	0.000	0.000
94	B	334	ARG	1	0.877	0.955	45.009	0.001	0.001	0.000	0.000	0.000	0.000
95	B	335	ARG	1	0.866	0.931	43.014	-0.019	-0.019	0.000	0.000	0.000	0.000
96	B	336	TYR	0	-0.121	-0.105	40.086	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	337	ALA	0	0.026	0.000	39.481	0.003	0.003	0.000	0.000	0.000	0.000
98	B	338	ALA	0	-0.010	0.001	36.060	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	339	THR	0	-0.036	-0.003	36.317	0.002	0.002	0.000	0.000	0.000	0.000
100	B	340	LEU	0	-0.013	-0.003	30.417	0.000	0.000	0.000	0.000	0.000	0.000
101	B	341	SER	0	-0.019	-0.033	31.108	0.008	0.008	0.000	0.000	0.000	0.000
102	B	342	GLU	-1	-0.891	-0.953	25.086	0.050	0.050	0.000	0.000	0.000	0.000
103	B	343	GLY	0	-0.041	-0.010	26.213	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	344	ASP	-1	-0.871	-0.915	27.190	0.001	0.001	0.000	0.000	0.000	0.000
105	B	345	ILE	0	-0.056	-0.043	26.329	0.003	0.003	0.000	0.000	0.000	0.000
106	B	346	ILE	0	-0.037	-0.007	29.625	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	347	VAL	0	0.012	-0.008	30.028	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	348	ILE	0	-0.011	-0.002	30.567	0.002	0.002	0.000	0.000	0.000	0.000
109	B	349	PRO	0	0.022	0.006	32.704	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	350	SER	0	-0.012	-0.012	33.602	0.003	0.003	0.000	0.000	0.000	0.000
111	B	351	SER	0	0.024	0.004	34.755	0.003	0.003	0.000	0.000	0.000	0.000
112	B	352	PHE	0	-0.037	-0.008	37.389	0.002	0.002	0.000	0.000	0.000	0.000
113	B	353	PRO	0	-0.032	-0.003	37.180	0.002	0.002	0.000	0.000	0.000	0.000
114	B	354	VAL	0	0.011	-0.004	33.704	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	355	ALA	0	0.001	-0.003	36.081	0.004	0.004	0.000	0.000	0.000	0.000
116	B	356	LEU	0	-0.007	-0.004	30.579	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	357	LYS	1	0.853	0.911	34.404	-0.041	-0.041	0.000	0.000	0.000	0.000
118	B	358	ALA	0	0.031	0.015	31.898	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	359	ALA	0	-0.033	-0.023	33.414	0.001	0.001	0.000	0.000	0.000	0.000
120	B	360	SER	0	-0.029	-0.019	30.573	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	361	ASP	-1	-0.842	-0.915	28.298	0.108	0.108	0.000	0.000	0.000	0.000
122	B	362	LEU	0	-0.039	-0.001	27.628	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	363	ASN	0	-0.040	-0.055	20.955	0.012	0.012	0.000	0.000	0.000	0.000
124	B	364	MET	0	0.004	0.003	23.969	-0.013	-0.013	0.000	0.000	0.000	0.000
125	B	365	VAL	0	0.025	0.029	18.888	0.010	0.010	0.000	0.000	0.000	0.000
126	B	366	GLY	0	-0.003	-0.010	21.717	-0.011	-0.011	0.000	0.000	0.000	0.000
127	B	367	ILE	0	-0.006	-0.012	20.844	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	368	GLY	0	0.008	0.011	23.214	0.001	0.001	0.000	0.000	0.000	0.000
129	B	369	VAL	0	0.033	0.004	24.805	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	370	ASN	0	-0.046	-0.022	27.222	0.005	0.005	0.000	0.000	0.000	0.000
131	B	371	ALA	0	-0.019	0.003	25.237	0.009	0.009	0.000	0.000	0.000	0.000
132	B	372	GLU	-1	-0.804	-0.891	27.186	-0.016	-0.016	0.000	0.000	0.000	0.000
133	B	373	ASN	0	-0.079	-0.052	28.183	0.000	0.000	0.000	0.000	0.000	0.000
134	B	374	ASN	0	0.012	0.025	28.580	0.000	0.000	0.000	0.000	0.000	0.000
135	B	375	GLU	-1	-0.845	-0.902	29.714	0.031	0.031	0.000	0.000	0.000	0.000
136	B	376	ARG	1	0.773	0.833	26.948	-0.052	-0.052	0.000	0.000	0.000	0.000
137	B	377	ASN	0	-0.039	0.001	33.295	0.006	0.006	0.000	0.000	0.000	0.000
138	B	378	PHE	0	-0.011	-0.015	32.283	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	379	LEU	0	-0.003	-0.017	37.827	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	380	ALA	0	-0.001	0.001	40.160	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	381	GLY	0	0.027	0.017	39.123	0.002	0.002	0.000	0.000	0.000	0.000
142	B	382	HIS	0	0.053	0.022	39.557	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	383	LYS	1	0.838	0.893	33.680	-0.079	-0.079	0.000	0.000	0.000	0.000
144	B	384	GLU	-1	-0.779	-0.868	33.976	0.068	0.068	0.000	0.000	0.000	0.000
145	B	385	ASN	0	-0.019	0.002	37.485	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	386	VAL	0	0.043	0.015	40.389	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	387	ILE	0	0.001	-0.007	42.042	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	388	ARG	1	0.760	0.846	41.822	-0.049	-0.049	0.000	0.000	0.000	0.000
149	B	389	GLN	0	-0.054	-0.020	42.889	0.002	0.002	0.000	0.000	0.000	0.000
150	B	390	ILE	0	-0.029	0.005	46.197	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	391	PRO	0	-0.006	0.001	49.382	0.001	0.001	0.000	0.000	0.000	0.000
152	B	392	ARG	1	0.807	0.855	52.324	-0.030	-0.030	0.000	0.000	0.000	0.000
153	B	393	GLN	0	-0.035	-0.018	55.279	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	394	VAL	0	0.011	0.005	52.945	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	395	SER	0	0.032	0.024	52.049	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	396	ASP	-1	-0.791	-0.890	53.802	0.019	0.019	0.000	0.000	0.000	0.000
157	B	397	LEU	0	-0.068	-0.016	57.085	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	398	THR	0	-0.083	-0.045	51.310	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	399	PHE	0	-0.025	-0.022	49.111	0.000	0.000	0.000	0.000	0.000	0.000
160	B	400	PRO	0	-0.050	-0.032	55.053	0.000	0.000	0.000	0.000	0.000	0.000
161	B	401	GLY	0	-0.016	0.014	57.424	0.000	0.000	0.000	0.000	0.000	0.000
162	B	402	SER	0	-0.030	-0.039	58.008	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	403	GLY	0	-0.010	-0.023	55.754	0.001	0.001	0.000	0.000	0.000	0.000
164	B	404	GLU	-1	-0.919	-0.951	54.775	0.028	0.028	0.000	0.000	0.000	0.000
165	B	405	GLU	-1	-0.863	-0.927	55.193	0.025	0.025	0.000	0.000	0.000	0.000
166	B	406	VAL	0	0.015	0.002	51.499	0.001	0.001	0.000	0.000	0.000	0.000
167	B	407	GLU	-1	-0.860	-0.898	50.907	0.034	0.034	0.000	0.000	0.000	0.000
168	B	408	GLU	-1	-0.905	-0.955	50.336	0.036	0.036	0.000	0.000	0.000	0.000
169	B	409	LEU	0	0.001	0.003	49.070	0.002	0.002	0.000	0.000	0.000	0.000
170	B	410	LEU	0	-0.066	-0.029	45.854	0.002	0.002	0.000	0.000	0.000	0.000
171	B	411	GLU	-1	-0.793	-0.862	45.753	0.048	0.048	0.000	0.000	0.000	0.000
172	B	412	ASN	0	-0.074	-0.033	46.537	0.004	0.004	0.000	0.000	0.000	0.000
173	B	413	GLN	0	-0.108	-0.032	41.285	0.004	0.004	0.000	0.000	0.000	0.000
174	B	414	LYS	1	0.894	0.925	41.395	-0.059	-0.059	0.000	0.000	0.000	0.000
175	B	415	GLU	-1	-0.832	-0.905	35.908	0.091	0.091	0.000	0.000	0.000	0.000
176	B	416	SER	0	-0.050	-0.021	35.126	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	417	TYR	0	-0.018	-0.040	31.709	0.001	0.001	0.000	0.000	0.000	0.000
178	B	418	PHE	0	-0.010	-0.005	28.203	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	419	VAL	0	0.016	0.018	34.061	0.003	0.003	0.000	0.000	0.000	0.000
180	B	420	ASP	-1	-0.787	-0.874	36.719	0.065	0.065	0.000	0.000	0.000	0.000
181	B	421	GLY	0	-0.003	0.003	38.581	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	422	GLN	0	-0.043	-0.030	40.180	0.000	0.000	0.000	0.000	0.000	0.000
183	B	423	PRO	0	-0.003	-0.005	42.777	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	424	ARG	1	0.986	1.006	45.731	-0.030	-0.030	0.000	0.000	0.000	0.000

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