FMO DATABASE

FMODB ID: LZ3M9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1840336.961024
FMO2-HF: Nuclear repulsion	1768162.909101
FMO2-HF: Total energy	-72174.051923
FMO2-MP2: Total energy	-72385.970647

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.
-1.711	0.546	-0.036	-1.132	-1.087	-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 : -0.013 / q_NPA : -0.019

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	0.036	0.028	3.792	0.198	2.371	-0.034	-1.127	-1.012	-0.003
4	B	244	SER	0	0.008	-0.004	7.003	0.136	0.136	0.000	0.000	0.000	0.000
5	B	245	GLN	0	-0.040	-0.021	4.728	-1.000	-0.953	-0.001	-0.005	-0.040	0.000
6	B	246	ASP	-1	-0.885	-0.946	6.536	-0.448	-0.448	0.000	0.000	0.000	0.000
7	B	247	LYS	1	0.865	0.916	8.482	0.856	0.856	0.000	0.000	0.000	0.000
8	B	248	PRO	0	0.016	0.071	10.550	0.061	0.061	0.000	0.000	0.000	0.000
9	B	249	PHE	0	0.032	0.005	6.236	-0.236	-0.236	0.000	0.000	0.000	0.000
10	B	250	ASN	0	-0.023	-0.019	5.075	-0.570	-0.533	-0.001	0.000	-0.035	0.000
11	B	251	LEU	0	0.048	0.029	7.704	0.028	0.028	0.000	0.000	0.000	0.000
12	B	252	ARG	1	0.910	0.934	6.799	-0.666	-0.666	0.000	0.000	0.000	0.000
13	B	253	SER	0	0.059	0.016	12.132	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	254	ARG	1	0.775	0.864	13.213	-0.210	-0.210	0.000	0.000	0.000	0.000
15	B	255	ASP	-1	-0.787	-0.853	16.330	0.190	0.190	0.000	0.000	0.000	0.000
16	B	256	PRO	0	-0.047	-0.009	20.033	-0.019	-0.019	0.000	0.000	0.000	0.000
17	B	257	ILE	0	-0.037	-0.032	22.625	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	258	TYR	0	0.021	0.005	25.477	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	259	SER	0	0.001	0.023	26.013	0.010	0.010	0.000	0.000	0.000	0.000
20	B	260	ASN	0	-0.012	-0.021	28.049	0.001	0.001	0.000	0.000	0.000	0.000
21	B	261	ASN	0	-0.043	-0.028	29.934	0.002	0.002	0.000	0.000	0.000	0.000
22	B	262	TYR	0	0.058	0.028	31.806	0.000	0.000	0.000	0.000	0.000	0.000
23	B	263	GLY	0	0.053	0.016	28.433	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	264	LYS	1	0.881	0.919	22.958	-0.139	-0.139	0.000	0.000	0.000	0.000
25	B	265	LEU	0	0.033	0.023	24.157	-0.007	-0.007	0.000	0.000	0.000	0.000
26	B	266	TYR	0	-0.011	0.019	19.405	0.015	0.015	0.000	0.000	0.000	0.000
27	B	267	GLU	-1	-0.757	-0.849	21.218	-0.020	-0.020	0.000	0.000	0.000	0.000
28	B	268	ILE	0	-0.069	-0.037	16.024	0.008	0.008	0.000	0.000	0.000	0.000
29	B	269	THR	0	0.010	-0.019	19.365	-0.014	-0.014	0.000	0.000	0.000	0.000
30	B	270	PRO	0	0.071	0.041	20.636	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	271	GLU	-1	-0.788	-0.886	21.815	-0.071	-0.071	0.000	0.000	0.000	0.000
32	B	272	LYS	1	0.883	0.948	19.158	0.011	0.011	0.000	0.000	0.000	0.000
33	B	273	ASN	0	-0.030	-0.014	13.745	-0.030	-0.030	0.000	0.000	0.000	0.000
34	B	274	SER	0	0.050	0.021	14.821	0.004	0.004	0.000	0.000	0.000	0.000
35	B	275	GLN	0	0.003	-0.009	11.227	0.035	0.035	0.000	0.000	0.000	0.000
36	B	276	LEU	0	0.015	0.003	15.795	0.006	0.006	0.000	0.000	0.000	0.000
37	B	277	ARG	1	0.913	0.941	18.746	0.132	0.132	0.000	0.000	0.000	0.000
38	B	278	ASP	-1	-0.998	-0.985	20.108	-0.234	-0.234	0.000	0.000	0.000	0.000
39	B	279	LEU	0	-0.085	-0.054	18.852	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	280	ASP	-1	-0.873	-0.937	22.558	-0.082	-0.082	0.000	0.000	0.000	0.000
41	B	281	ILE	0	-0.012	-0.032	20.735	0.012	0.012	0.000	0.000	0.000	0.000
42	B	282	LEU	0	-0.070	-0.014	21.211	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	283	LEU	0	-0.026	-0.014	16.296	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	284	ASN	0	-0.088	-0.074	20.185	0.007	0.007	0.000	0.000	0.000	0.000
45	B	285	CYM	-1	-0.820	-0.869	18.844	0.095	0.095	0.000	0.000	0.000	0.000
46	B	286	LEU	0	-0.009	-0.012	21.007	0.010	0.010	0.000	0.000	0.000	0.000
47	B	287	GLN	0	-0.014	-0.032	19.391	0.017	0.017	0.000	0.000	0.000	0.000
48	B	288	MET	0	-0.071	-0.036	24.717	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	289	ASN	0	0.000	0.002	28.554	0.006	0.006	0.000	0.000	0.000	0.000
50	B	290	GLU	-1	-0.887	-0.945	30.771	0.053	0.053	0.000	0.000	0.000	0.000
51	B	291	GLY	0	-0.035	-0.009	33.574	0.001	0.001	0.000	0.000	0.000	0.000
52	B	292	ALA	0	-0.069	-0.028	32.572	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	293	LEU	0	0.009	-0.006	34.734	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	294	PHE	0	-0.012	0.001	29.825	0.001	0.001	0.000	0.000	0.000	0.000
55	B	295	VAL	0	0.032	0.006	33.732	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	296	PRO	0	0.007	0.000	35.749	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	297	HIS	1	0.811	0.917	32.369	-0.012	-0.012	0.000	0.000	0.000	0.000
58	B	298	TYR	0	0.019	0.022	35.299	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	299	ASN	0	0.021	0.007	30.961	0.007	0.007	0.000	0.000	0.000	0.000
60	B	300	SER	0	-0.029	0.009	33.502	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	301	ARG	1	0.935	0.944	31.897	0.042	0.042	0.000	0.000	0.000	0.000
62	B	302	ALA	0	-0.021	0.016	27.958	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	303	THR	0	-0.012	-0.010	29.678	0.008	0.008	0.000	0.000	0.000	0.000
64	B	304	VAL	0	-0.028	-0.016	26.331	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	305	ILE	0	0.007	0.026	25.894	0.006	0.006	0.000	0.000	0.000	0.000
66	B	306	LEU	0	0.010	-0.013	25.683	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	307	VAL	0	0.010	0.004	23.400	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	308	ALA	0	0.003	0.015	25.387	0.009	0.009	0.000	0.000	0.000	0.000
69	B	309	ASN	0	-0.082	-0.071	19.981	-0.010	-0.010	0.000	0.000	0.000	0.000
70	B	310	GLU	-1	-0.878	-0.942	23.637	0.090	0.090	0.000	0.000	0.000	0.000
71	B	311	GLY	0	0.104	0.081	25.353	0.003	0.003	0.000	0.000	0.000	0.000
72	B	312	ARG	1	0.877	0.934	29.094	-0.034	-0.034	0.000	0.000	0.000	0.000
73	B	313	ALA	0	0.018	-0.006	31.059	0.004	0.004	0.000	0.000	0.000	0.000
74	B	314	GLU	-1	-0.841	-0.918	33.131	0.022	0.022	0.000	0.000	0.000	0.000
75	B	315	VAL	0	-0.041	-0.019	33.078	0.002	0.002	0.000	0.000	0.000	0.000
76	B	316	GLU	-1	-0.833	-0.897	36.228	0.008	0.008	0.000	0.000	0.000	0.000
77	B	317	LEU	0	-0.007	-0.021	35.752	0.001	0.001	0.000	0.000	0.000	0.000
78	B	318	VAL	0	-0.013	-0.023	39.038	0.000	0.000	0.000	0.000	0.000	0.000
79	B	319	GLY	0	0.059	0.030	41.215	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	320	LEU	0	-0.012	0.012	43.142	0.001	0.001	0.000	0.000	0.000	0.000
81	B	321	GLU	-1	-0.862	-0.927	41.600	-0.026	-0.026	0.000	0.000	0.000	0.000
82	B	322	GLN	0	0.079	0.039	44.241	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	323	GLN	0	0.073	0.036	46.688	0.002	0.002	0.000	0.000	0.000	0.000
84	B	324	GLN	0	-0.025	-0.004	45.418	0.002	0.002	0.000	0.000	0.000	0.000
85	B	325	GLN	0	-0.103	-0.055	49.890	0.002	0.002	0.000	0.000	0.000	0.000
86	B	326	GLN	0	-0.017	-0.009	51.115	0.000	0.000	0.000	0.000	0.000	0.000
87	B	327	GLY	0	-0.015	-0.045	53.708	0.000	0.000	0.000	0.000	0.000	0.000
88	B	328	LEU	0	0.017	0.023	53.564	0.001	0.001	0.000	0.000	0.000	0.000
89	B	329	GLU	-1	-0.925	-0.918	54.566	-0.011	-0.011	0.000	0.000	0.000	0.000
90	B	330	SER	0	-0.024	-0.039	55.882	0.000	0.000	0.000	0.000	0.000	0.000
91	B	331	MET	0	-0.083	-0.015	47.275	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	332	GLN	0	0.013	0.005	47.164	0.001	0.001	0.000	0.000	0.000	0.000
93	B	333	LEU	0	0.048	0.007	46.249	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	334	ARG	1	0.897	0.976	45.103	0.016	0.016	0.000	0.000	0.000	0.000
95	B	335	ARG	1	0.876	0.926	43.214	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	336	TYR	0	-0.137	-0.107	40.266	0.000	0.000	0.000	0.000	0.000	0.000
97	B	337	ALA	0	0.027	-0.006	39.455	0.001	0.001	0.000	0.000	0.000	0.000
98	B	338	ALA	0	-0.023	-0.004	36.310	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	339	THR	0	-0.017	0.012	36.702	0.002	0.002	0.000	0.000	0.000	0.000
100	B	340	LEU	0	-0.077	-0.025	30.336	0.000	0.000	0.000	0.000	0.000	0.000
101	B	341	SER	0	0.008	-0.007	31.213	0.009	0.009	0.000	0.000	0.000	0.000
102	B	342	GLU	-1	-0.874	-0.952	25.254	0.032	0.032	0.000	0.000	0.000	0.000
103	B	343	GLY	0	-0.029	0.004	26.414	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	344	ASP	-1	-0.883	-0.920	27.376	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	345	ILE	0	-0.029	-0.041	26.325	0.001	0.001	0.000	0.000	0.000	0.000
106	B	346	ILE	0	-0.067	-0.020	29.945	0.001	0.001	0.000	0.000	0.000	0.000
107	B	347	VAL	0	0.020	-0.001	30.318	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	348	ILE	0	-0.053	-0.042	30.206	0.004	0.004	0.000	0.000	0.000	0.000
109	B	349	PRO	0	0.029	0.007	32.506	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	350	SER	0	0.001	0.002	33.967	0.003	0.003	0.000	0.000	0.000	0.000
111	B	351	SER	0	0.007	0.001	35.194	0.002	0.002	0.000	0.000	0.000	0.000
112	B	352	PHE	0	-0.034	-0.002	37.447	0.003	0.003	0.000	0.000	0.000	0.000
113	B	353	PRO	0	-0.028	-0.004	36.907	0.000	0.000	0.000	0.000	0.000	0.000
114	B	354	VAL	0	-0.017	-0.024	33.383	0.000	0.000	0.000	0.000	0.000	0.000
115	B	355	ALA	0	0.020	0.013	35.949	0.002	0.002	0.000	0.000	0.000	0.000
116	B	356	LEU	0	-0.035	-0.017	30.635	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	357	LYS	1	0.879	0.914	34.417	-0.026	-0.026	0.000	0.000	0.000	0.000
118	B	358	ALA	0	0.004	-0.009	31.973	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	359	ALA	0	-0.045	-0.014	33.698	0.005	0.005	0.000	0.000	0.000	0.000
120	B	360	SER	0	0.018	0.015	30.873	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	361	ASP	-1	-0.885	-0.943	28.122	0.093	0.093	0.000	0.000	0.000	0.000
122	B	362	LEU	0	-0.033	-0.012	27.827	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	363	ASN	0	-0.074	-0.052	21.040	0.007	0.007	0.000	0.000	0.000	0.000
124	B	364	MET	0	0.012	0.024	24.560	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	365	VAL	0	0.032	0.021	19.222	0.008	0.008	0.000	0.000	0.000	0.000
126	B	366	GLY	0	0.014	0.000	22.036	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	367	ILE	0	-0.021	-0.015	20.838	-0.011	-0.011	0.000	0.000	0.000	0.000
128	B	368	GLY	0	0.015	0.014	23.186	0.009	0.009	0.000	0.000	0.000	0.000
129	B	369	VAL	0	0.048	0.027	24.916	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	370	ASN	0	-0.037	-0.029	27.114	0.009	0.009	0.000	0.000	0.000	0.000
131	B	371	ALA	0	-0.041	-0.004	24.965	0.010	0.010	0.000	0.000	0.000	0.000
132	B	372	GLU	-1	-0.818	-0.885	26.886	-0.068	-0.068	0.000	0.000	0.000	0.000
133	B	373	ASN	0	-0.082	-0.053	27.887	0.005	0.005	0.000	0.000	0.000	0.000
134	B	374	ASN	0	0.016	0.035	28.256	0.007	0.007	0.000	0.000	0.000	0.000
135	B	375	GLU	-1	-0.890	-0.934	29.919	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	376	ARG	1	0.827	0.871	26.731	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	377	ASN	0	-0.036	-0.018	32.743	0.007	0.007	0.000	0.000	0.000	0.000
138	B	378	PHE	0	-0.016	-0.008	32.004	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	379	LEU	0	-0.009	-0.001	37.426	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	380	ALA	0	0.000	-0.015	39.591	0.000	0.000	0.000	0.000	0.000	0.000
141	B	381	GLY	0	0.031	0.028	38.738	0.002	0.002	0.000	0.000	0.000	0.000
142	B	382	HIS	0	0.024	0.016	39.366	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	383	LYS	1	0.853	0.902	33.691	-0.049	-0.049	0.000	0.000	0.000	0.000
144	B	384	GLU	-1	-0.781	-0.860	33.952	0.038	0.038	0.000	0.000	0.000	0.000
145	B	385	ASN	0	-0.003	0.006	37.668	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	386	VAL	0	0.068	0.015	40.466	0.000	0.000	0.000	0.000	0.000	0.000
147	B	387	ILE	0	0.003	-0.013	42.085	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	388	ARG	1	0.790	0.872	41.620	-0.030	-0.030	0.000	0.000	0.000	0.000
149	B	389	GLN	0	-0.101	-0.039	42.630	0.002	0.002	0.000	0.000	0.000	0.000
150	B	390	ILE	0	-0.017	0.023	45.992	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	391	PRO	0	-0.010	-0.011	49.153	0.001	0.001	0.000	0.000	0.000	0.000
152	B	392	ARG	1	0.833	0.866	52.135	-0.018	-0.018	0.000	0.000	0.000	0.000
153	B	393	GLN	0	0.021	0.016	55.216	0.000	0.000	0.000	0.000	0.000	0.000
154	B	394	VAL	0	-0.006	0.006	52.895	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	395	SER	0	0.061	0.035	51.921	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	396	ASP	-1	-0.847	-0.924	53.577	0.009	0.009	0.000	0.000	0.000	0.000
157	B	397	LEU	0	-0.064	-0.027	57.091	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	398	THR	0	-0.108	-0.052	51.510	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	399	PHE	0	-0.048	-0.029	48.907	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	400	PRO	0	-0.047	-0.032	54.940	0.000	0.000	0.000	0.000	0.000	0.000
161	B	401	GLY	0	0.008	0.024	56.472	0.000	0.000	0.000	0.000	0.000	0.000
162	B	402	SER	0	-0.030	-0.032	57.480	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	403	GLY	0	0.028	-0.017	55.358	0.001	0.001	0.000	0.000	0.000	0.000
164	B	404	GLU	-1	-0.926	-0.950	54.272	0.017	0.017	0.000	0.000	0.000	0.000
165	B	405	GLU	-1	-0.842	-0.932	54.369	0.015	0.015	0.000	0.000	0.000	0.000
166	B	406	VAL	0	0.018	0.012	51.635	0.000	0.000	0.000	0.000	0.000	0.000
167	B	407	GLU	-1	-0.812	-0.877	50.784	0.021	0.021	0.000	0.000	0.000	0.000
168	B	408	GLU	-1	-1.010	-0.983	50.157	0.025	0.025	0.000	0.000	0.000	0.000
169	B	409	LEU	0	-0.011	-0.007	48.440	0.002	0.002	0.000	0.000	0.000	0.000
170	B	410	LEU	0	-0.048	-0.014	45.855	0.002	0.002	0.000	0.000	0.000	0.000
171	B	411	GLU	-1	-0.801	-0.869	45.658	0.030	0.030	0.000	0.000	0.000	0.000
172	B	412	ASN	0	-0.058	-0.037	46.731	0.003	0.003	0.000	0.000	0.000	0.000
173	B	413	GLN	0	-0.113	-0.047	41.004	0.005	0.005	0.000	0.000	0.000	0.000
174	B	414	LYS	1	0.942	0.971	40.993	-0.046	-0.046	0.000	0.000	0.000	0.000
175	B	415	GLU	-1	-0.863	-0.922	36.303	0.067	0.067	0.000	0.000	0.000	0.000
176	B	416	SER	0	-0.023	-0.023	35.183	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	417	TYR	0	-0.051	-0.046	31.733	0.000	0.000	0.000	0.000	0.000	0.000
178	B	418	PHE	0	0.001	0.012	27.741	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	419	VAL	0	-0.023	-0.016	33.579	0.004	0.004	0.000	0.000	0.000	0.000
180	B	420	ASP	-1	-0.854	-0.948	36.918	0.048	0.048	0.000	0.000	0.000	0.000
181	B	421	GLY	0	0.004	0.015	38.563	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	422	GLN	0	-0.088	-0.035	40.276	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	423	PRO	0	-0.038	-0.023	42.646	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	424	ARG	1	1.042	1.032	45.699	-0.020	-0.020	0.000	0.000	0.000	0.000

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