FMO DATABASE

FMODB ID: 85ZZY

Calculation Name: 3WHR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WHR

Chain ID: B

ChEMBL ID:

UniProt ID: P54422

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	OptH
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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1658089.123309
FMO2-HF: Nuclear repulsion	1588851.407983
FMO2-HF: Total energy	-69237.715326
FMO2-MP2: Total energy	-69439.834723

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:403:THR)

Summations of interaction energy for fragment #1(B:403: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.
-15.024	-21.918	39.132	-12.906	-19.328	-0.039

Interaction energy analysis for fragmet #1(B:403:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / 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	405	HIS	0	0.077	0.080	3.180	-2.845	-0.182	0.123	-1.220	-1.566	0.000
4	B	406	PHE	0	-0.006	0.004	4.976	0.340	0.365	-0.001	-0.003	-0.020	0.000
5	B	407	THR	0	-0.032	-0.027	8.655	-0.039	-0.039	0.000	0.000	0.000	0.000
6	B	408	VAL	0	0.028	0.005	11.840	0.061	0.061	0.000	0.000	0.000	0.000
7	B	409	ALA	0	0.033	0.026	15.440	-0.020	-0.020	0.000	0.000	0.000	0.000
8	B	410	ASP	-1	-0.785	-0.885	18.764	-0.109	-0.109	0.000	0.000	0.000	0.000
9	B	411	ARG	1	0.937	0.955	22.105	0.062	0.062	0.000	0.000	0.000	0.000
10	B	412	TRP	0	-0.085	-0.049	24.825	0.009	0.009	0.000	0.000	0.000	0.000
11	B	413	GLY	0	0.022	0.026	23.989	0.002	0.002	0.000	0.000	0.000	0.000
12	B	414	ASN	0	-0.077	-0.032	20.441	-0.020	-0.020	0.000	0.000	0.000	0.000
13	B	415	VAL	0	0.007	-0.009	16.007	0.002	0.002	0.000	0.000	0.000	0.000
14	B	416	VAL	0	-0.019	0.003	12.192	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	417	SER	0	0.024	0.006	10.536	-0.055	-0.055	0.000	0.000	0.000	0.000
16	B	418	TYR	0	-0.028	-0.010	7.386	0.025	0.025	0.000	0.000	0.000	0.000
17	B	419	THR	0	-0.007	-0.025	2.431	0.018	-0.533	2.105	-0.446	-1.108	-0.002
18	B	420	THR	0	-0.042	-0.025	3.063	-0.280	0.503	0.067	-0.298	-0.552	-0.001
19	B	421	THR	0	0.031	-0.030	1.657	-11.803	-21.633	30.286	-11.439	-9.017	-0.022
20	B	422	ILE	0	-0.018	0.013	2.939	-0.732	-1.186	0.149	0.790	-0.485	-0.002
21	B	423	GLU	-1	-0.738	-0.858	3.618	-0.134	0.186	0.000	-0.109	-0.211	0.000
22	B	424	GLN	0	-0.113	-0.048	3.246	-1.352	-0.260	0.025	-0.587	-0.529	-0.005
23	B	425	LEU	0	-0.010	-0.013	3.938	0.496	0.696	-0.001	-0.017	-0.183	0.000
24	B	426	PHE	0	-0.045	-0.030	6.035	-0.494	-0.494	0.000	0.000	0.000	0.000
25	B	427	GLY	0	0.027	0.024	6.492	-0.319	-0.319	0.000	0.000	0.000	0.000
26	B	428	THR	0	-0.030	-0.036	7.883	-0.211	-0.211	0.000	0.000	0.000	0.000
27	B	429	GLY	0	-0.018	0.008	10.923	-0.121	-0.121	0.000	0.000	0.000	0.000
28	B	430	ILE	0	-0.057	-0.024	12.707	-0.084	-0.084	0.000	0.000	0.000	0.000
29	B	431	MET	0	-0.009	0.009	13.883	0.061	0.061	0.000	0.000	0.000	0.000
30	B	432	VAL	0	-0.030	-0.019	16.011	-0.067	-0.067	0.000	0.000	0.000	0.000
31	B	433	PRO	0	0.005	0.003	18.486	0.004	0.004	0.000	0.000	0.000	0.000
32	B	434	ASP	-1	-0.905	-0.962	21.655	0.224	0.224	0.000	0.000	0.000	0.000
33	B	435	TYR	0	-0.057	-0.036	19.832	-0.020	-0.020	0.000	0.000	0.000	0.000
34	B	436	GLY	0	-0.009	-0.008	17.787	0.012	0.012	0.000	0.000	0.000	0.000
35	B	437	VAL	0	-0.019	-0.007	13.353	0.074	0.074	0.000	0.000	0.000	0.000
36	B	438	ILE	0	-0.001	0.005	9.735	-0.054	-0.054	0.000	0.000	0.000	0.000
37	B	439	LEU	0	-0.011	-0.005	10.937	0.077	0.077	0.000	0.000	0.000	0.000
38	B	440	ASN	0	0.031	0.027	8.115	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	441	ASN	0	0.005	-0.009	7.904	0.075	0.075	0.000	0.000	0.000	0.000
40	B	442	GLU	-1	-0.808	-0.942	5.754	1.334	1.334	0.000	0.000	0.000	0.000
41	B	443	LEU	0	-0.040	-0.013	9.297	-0.179	-0.179	0.000	0.000	0.000	0.000
42	B	444	THR	0	-0.008	-0.012	10.361	-0.028	-0.028	0.000	0.000	0.000	0.000
43	B	445	ASP	-1	-0.889	-0.924	6.760	-0.277	-0.277	0.000	0.000	0.000	0.000
44	B	446	PHE	0	-0.104	-0.049	10.284	-0.100	-0.100	0.000	0.000	0.000	0.000
45	B	447	ASP	-1	-0.908	-0.951	13.897	-0.141	-0.141	0.000	0.000	0.000	0.000
46	B	448	ALA	0	-0.026	-0.025	16.511	0.025	0.025	0.000	0.000	0.000	0.000
47	B	449	ILE	0	-0.064	-0.033	18.474	0.013	0.013	0.000	0.000	0.000	0.000
48	B	450	PRO	0	-0.004	-0.002	21.138	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	451	GLY	0	0.026	0.001	22.540	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	452	GLY	0	0.020	0.018	21.452	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	453	ALA	0	0.009	-0.011	19.058	0.005	0.005	0.000	0.000	0.000	0.000
52	B	454	ASN	0	-0.013	-0.010	12.858	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	455	GLU	-1	-0.817	-0.870	16.514	-0.038	-0.038	0.000	0.000	0.000	0.000
54	B	456	VAL	0	0.063	0.033	17.069	-0.009	-0.009	0.000	0.000	0.000	0.000
55	B	457	GLN	0	-0.040	-0.039	18.787	0.007	0.007	0.000	0.000	0.000	0.000
56	B	458	PRO	0	0.009	0.003	19.653	0.008	0.008	0.000	0.000	0.000	0.000
57	B	459	ASN	0	-0.044	-0.030	19.848	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	460	LYS	1	0.785	0.918	16.926	0.091	0.091	0.000	0.000	0.000	0.000
59	B	461	ARG	1	0.932	0.952	12.978	0.199	0.199	0.000	0.000	0.000	0.000
60	B	462	PRO	0	0.026	0.033	10.236	-0.037	-0.037	0.000	0.000	0.000	0.000
61	B	463	LEU	0	-0.013	-0.014	10.787	-0.062	-0.062	0.000	0.000	0.000	0.000
62	B	464	SER	0	0.072	0.045	5.902	-0.214	-0.214	0.000	0.000	0.000	0.000
63	B	465	SER	0	-0.010	-0.018	6.195	0.293	0.293	0.000	0.000	0.000	0.000
64	B	466	MET	0	-0.037	-0.015	2.774	-1.168	-0.446	0.435	-0.220	-0.937	-0.001
65	B	467	THR	0	-0.011	-0.009	5.364	0.522	0.536	-0.001	-0.001	-0.011	0.000
66	B	468	PRO	0	-0.017	0.017	6.748	0.101	0.101	0.000	0.000	0.000	0.000
67	B	469	THR	0	-0.005	-0.016	9.075	0.143	0.143	0.000	0.000	0.000	0.000
68	B	470	ILE	0	-0.008	-0.018	12.619	0.002	0.002	0.000	0.000	0.000	0.000
69	B	471	LEU	0	-0.002	0.004	15.782	0.012	0.012	0.000	0.000	0.000	0.000
70	B	472	PHE	0	0.024	0.000	18.820	0.013	0.013	0.000	0.000	0.000	0.000
71	B	473	LYS	1	0.959	0.976	22.315	0.170	0.170	0.000	0.000	0.000	0.000
72	B	474	ASP	-1	-0.908	-0.952	25.664	-0.140	-0.140	0.000	0.000	0.000	0.000
73	B	475	ASP	-1	-0.948	-0.970	26.606	-0.149	-0.149	0.000	0.000	0.000	0.000
74	B	476	LYS	1	0.921	0.963	25.268	0.136	0.136	0.000	0.000	0.000	0.000
75	B	477	PRO	0	-0.010	0.015	19.986	-0.011	-0.011	0.000	0.000	0.000	0.000
76	B	478	VAL	0	0.035	0.004	20.818	0.016	0.016	0.000	0.000	0.000	0.000
77	B	479	LEU	0	0.012	0.008	16.156	0.005	0.005	0.000	0.000	0.000	0.000
78	B	480	THR	0	-0.027	0.004	11.792	-0.016	-0.016	0.000	0.000	0.000	0.000
79	B	481	VAL	0	-0.004	0.002	10.870	0.021	0.021	0.000	0.000	0.000	0.000
80	B	482	GLY	0	0.067	0.012	7.537	-0.019	-0.019	0.000	0.000	0.000	0.000
81	B	483	SER	0	0.032	-0.011	5.480	0.323	0.323	0.000	0.000	0.000	0.000
82	B	484	PRO	0	-0.017	0.013	2.306	-1.260	-2.109	5.519	-1.707	-2.962	-0.001
83	B	485	GLY	0	0.067	0.027	2.492	2.514	0.228	0.291	2.707	-0.711	-0.004
84	B	486	GLY	0	0.065	0.061	3.429	0.443	0.743	0.001	-0.066	-0.235	0.000
85	B	487	ALA	0	0.065	0.019	5.022	-0.268	-0.237	-0.001	0.001	-0.030	0.000
86	B	488	THR	0	-0.078	-0.062	7.426	0.066	0.066	0.000	0.000	0.000	0.000
87	B	489	ILE	0	-0.029	0.000	2.871	-0.672	-0.147	0.135	-0.158	-0.502	-0.001
88	B	490	ILE	0	0.044	0.017	7.171	0.195	0.195	0.000	0.000	0.000	0.000
89	B	491	SER	0	0.008	-0.004	10.221	0.157	0.157	0.000	0.000	0.000	0.000
90	B	492	SER	0	0.047	0.033	9.122	0.139	0.139	0.000	0.000	0.000	0.000
91	B	493	VAL	0	-0.018	-0.001	8.712	0.083	0.083	0.000	0.000	0.000	0.000
92	B	494	LEU	0	-0.022	-0.006	11.483	0.097	0.097	0.000	0.000	0.000	0.000
93	B	495	GLN	0	-0.006	-0.026	14.449	0.104	0.104	0.000	0.000	0.000	0.000
94	B	496	THR	0	0.025	0.025	12.935	0.054	0.054	0.000	0.000	0.000	0.000
95	B	497	ILE	0	-0.009	-0.010	14.759	0.051	0.051	0.000	0.000	0.000	0.000
96	B	498	LEU	0	-0.017	-0.010	17.336	0.042	0.042	0.000	0.000	0.000	0.000
97	B	499	TYR	0	0.044	0.013	17.957	0.038	0.038	0.000	0.000	0.000	0.000
98	B	500	HIS	0	-0.068	-0.046	18.935	0.023	0.023	0.000	0.000	0.000	0.000
99	B	501	ILE	0	-0.071	-0.034	20.318	0.021	0.021	0.000	0.000	0.000	0.000
100	B	502	GLU	-1	-0.977	-0.977	22.601	-0.180	-0.180	0.000	0.000	0.000	0.000
101	B	503	TYR	0	-0.030	-0.025	23.323	0.024	0.024	0.000	0.000	0.000	0.000
102	B	504	GLY	0	-0.023	0.007	24.715	0.015	0.015	0.000	0.000	0.000	0.000
103	B	505	MET	0	-0.039	-0.001	21.638	0.012	0.012	0.000	0.000	0.000	0.000
104	B	506	GLU	-1	-0.746	-0.864	22.158	-0.202	-0.202	0.000	0.000	0.000	0.000
105	B	507	LEU	0	0.002	-0.002	16.404	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	508	LYS	1	0.800	0.879	16.562	0.180	0.180	0.000	0.000	0.000	0.000
107	B	509	ALA	0	0.017	0.002	18.542	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	510	ALA	0	-0.028	-0.013	18.376	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	511	VAL	0	-0.066	-0.043	13.262	-0.032	-0.032	0.000	0.000	0.000	0.000
110	B	512	GLU	-1	-0.734	-0.837	15.082	-0.264	-0.264	0.000	0.000	0.000	0.000
111	B	513	GLU	-1	-0.927	-0.933	17.514	-0.179	-0.179	0.000	0.000	0.000	0.000
112	B	514	PRO	0	-0.047	-0.009	17.256	-0.036	-0.036	0.000	0.000	0.000	0.000
113	B	515	ARG	1	0.784	0.887	10.748	0.504	0.504	0.000	0.000	0.000	0.000
114	B	516	ILE	0	-0.025	-0.032	16.192	0.043	0.043	0.000	0.000	0.000	0.000
115	B	517	TYR	0	-0.013	-0.011	12.231	-0.096	-0.096	0.000	0.000	0.000	0.000
116	B	518	THR	0	-0.023	-0.028	15.157	0.050	0.050	0.000	0.000	0.000	0.000
117	B	519	ASN	0	0.047	0.039	14.330	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	520	SER	0	0.003	-0.007	16.457	0.015	0.015	0.000	0.000	0.000	0.000
119	B	521	MET	0	0.043	0.016	19.742	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	522	SER	0	-0.044	-0.027	21.242	0.007	0.007	0.000	0.000	0.000	0.000
121	B	523	SER	0	-0.037	-0.006	15.481	0.027	0.027	0.000	0.000	0.000	0.000
122	B	524	TYR	0	0.004	-0.023	18.009	-0.031	-0.031	0.000	0.000	0.000	0.000
123	B	525	ARG	1	0.914	0.956	10.181	0.241	0.241	0.000	0.000	0.000	0.000
124	B	526	TYR	0	-0.014	-0.021	16.362	-0.024	-0.024	0.000	0.000	0.000	0.000
125	B	527	GLU	-1	-0.685	-0.808	13.586	-0.307	-0.307	0.000	0.000	0.000	0.000
126	B	528	ASP	-1	-0.927	-0.981	17.243	-0.068	-0.068	0.000	0.000	0.000	0.000
127	B	529	GLY	0	0.044	0.026	20.180	-0.013	-0.013	0.000	0.000	0.000	0.000
128	B	530	VAL	0	-0.020	-0.002	20.083	0.000	0.000	0.000	0.000	0.000	0.000
129	B	531	PRO	0	-0.001	0.003	22.889	0.016	0.016	0.000	0.000	0.000	0.000
130	B	532	LYS	1	1.029	0.995	26.651	0.045	0.045	0.000	0.000	0.000	0.000
131	B	533	ASP	-1	-0.882	-0.945	28.017	-0.069	-0.069	0.000	0.000	0.000	0.000
132	B	534	VAL	0	-0.005	-0.003	25.905	0.001	0.001	0.000	0.000	0.000	0.000
133	B	535	LEU	0	0.034	0.020	22.515	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	536	SER	0	-0.039	-0.011	26.555	0.004	0.004	0.000	0.000	0.000	0.000
135	B	537	LYS	1	0.941	0.974	30.048	0.091	0.091	0.000	0.000	0.000	0.000
136	B	538	LEU	0	-0.012	-0.012	24.877	0.002	0.002	0.000	0.000	0.000	0.000
137	B	539	ASN	0	0.039	0.005	25.890	-0.013	-0.013	0.000	0.000	0.000	0.000
138	B	540	GLY	0	-0.039	-0.006	28.681	0.005	0.005	0.000	0.000	0.000	0.000
139	B	541	MET	0	-0.078	-0.038	30.269	0.003	0.003	0.000	0.000	0.000	0.000
140	B	542	GLY	0	-0.003	0.010	29.832	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	543	HIS	0	0.019	0.048	24.591	-0.005	-0.005	0.000	0.000	0.000	0.000
142	B	544	LYS	1	0.844	0.916	23.968	0.107	0.107	0.000	0.000	0.000	0.000
143	B	545	PHE	0	0.020	0.021	19.737	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	546	GLY	0	0.047	0.022	21.378	0.015	0.015	0.000	0.000	0.000	0.000
145	B	547	THR	0	-0.035	-0.040	22.752	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	548	SER	0	-0.052	-0.021	20.617	0.008	0.008	0.000	0.000	0.000	0.000
147	B	549	PRO	0	0.028	0.036	18.710	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	550	VAL	0	-0.098	-0.056	13.603	0.030	0.030	0.000	0.000	0.000	0.000
149	B	551	ASP	-1	-0.824	-0.905	11.727	-0.150	-0.150	0.000	0.000	0.000	0.000
150	B	552	ILE	0	-0.146	-0.084	10.128	-0.026	-0.026	0.000	0.000	0.000	0.000
151	B	553	GLY	0	0.009	0.020	6.771	-0.040	-0.040	0.000	0.000	0.000	0.000
152	B	554	ASN	0	-0.041	-0.035	6.662	0.047	0.047	0.000	0.000	0.000	0.000
153	B	555	VAL	0	-0.054	-0.018	7.167	-0.254	-0.254	0.000	0.000	0.000	0.000
154	B	556	GLN	0	-0.040	-0.019	7.708	0.305	0.305	0.000	0.000	0.000	0.000
155	B	557	SER	0	-0.053	-0.040	10.459	-0.061	-0.061	0.000	0.000	0.000	0.000
156	B	558	ILE	0	-0.013	-0.012	13.250	0.060	0.060	0.000	0.000	0.000	0.000
157	B	559	SER	0	-0.017	0.004	16.338	-0.014	-0.014	0.000	0.000	0.000	0.000
158	B	560	ILE	0	-0.039	-0.037	19.576	0.016	0.016	0.000	0.000	0.000	0.000
159	B	561	ASP	-1	-0.779	-0.868	22.438	-0.135	-0.135	0.000	0.000	0.000	0.000
160	B	562	HIS	0	-0.053	-0.076	23.720	0.023	0.023	0.000	0.000	0.000	0.000
161	B	563	GLU	-1	-0.981	-0.968	28.192	-0.103	-0.103	0.000	0.000	0.000	0.000
162	B	564	ASN	0	-0.083	-0.059	29.946	0.016	0.016	0.000	0.000	0.000	0.000
163	B	565	GLY	0	-0.043	0.001	28.640	0.007	0.007	0.000	0.000	0.000	0.000
164	B	566	THR	0	-0.061	-0.030	26.502	0.004	0.004	0.000	0.000	0.000	0.000
165	B	567	PHE	0	0.017	0.004	20.908	-0.010	-0.010	0.000	0.000	0.000	0.000
166	B	568	LYS	1	0.857	0.921	20.195	0.197	0.197	0.000	0.000	0.000	0.000
167	B	569	GLY	0	0.011	0.006	17.033	-0.027	-0.027	0.000	0.000	0.000	0.000
168	B	570	VAL	0	-0.024	-0.017	14.720	0.039	0.039	0.000	0.000	0.000	0.000
169	B	571	ALA	0	0.008	0.001	12.628	-0.060	-0.060	0.000	0.000	0.000	0.000
170	B	572	ASP	-1	-0.725	-0.867	10.849	-0.426	-0.426	0.000	0.000	0.000	0.000
171	B	573	SER	0	-0.065	-0.062	12.939	0.043	0.043	0.000	0.000	0.000	0.000
172	B	574	SER	0	0.053	0.028	10.014	0.049	0.049	0.000	0.000	0.000	0.000
173	B	575	ARG	1	0.804	0.902	3.409	0.167	0.568	0.000	-0.133	-0.269	0.000
174	B	576	ASN	0	0.000	0.002	11.563	-0.075	-0.075	0.000	0.000	0.000	0.000
175	B	577	GLY	0	-0.016	0.003	12.529	0.025	0.025	0.000	0.000	0.000	0.000
176	B	578	ALA	0	0.016	-0.006	13.276	0.011	0.011	0.000	0.000	0.000	0.000
177	B	579	ALA	0	-0.013	0.009	15.062	-0.029	-0.029	0.000	0.000	0.000	0.000
178	B	580	ILE	0	-0.005	-0.017	17.075	0.027	0.027	0.000	0.000	0.000	0.000
179	B	581	GLY	0	0.007	0.020	19.848	-0.013	-0.013	0.000	0.000	0.000	0.000
180	B	582	ILE	0	-0.014	-0.016	21.414	0.018	0.018	0.000	0.000	0.000	0.000
181	B	583	ASN	0	0.033	0.015	24.541	-0.010	-0.010	0.000	0.000	0.000	0.000
182	B	584	LEU	0	-0.037	-0.022	27.274	0.009	0.009	0.000	0.000	0.000	0.000
183	B	585	LYS	1	0.998	1.009	30.068	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:403:THR)