FMO DATABASE

FMODB ID: N9MMQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1657928.340213
FMO2-HF: Nuclear repulsion	1588690.117225
FMO2-HF: Total energy	-69238.222988
FMO2-MP2: Total energy	-69440.281998

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.
-25.11	-21.462	23.245	-9	-17.892	-0.065

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 : -0.041 / q_NPA : -0.015

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	0.075	0.077	3.226	-2.241	0.491	0.095	-1.290	-1.537	-0.001
4	B	406	PHE	0	-0.005	0.005	5.020	0.121	0.140	-0.001	-0.003	-0.014	0.000
5	B	407	THR	0	-0.029	-0.025	8.699	-0.001	-0.001	0.000	0.000	0.000	0.000
6	B	408	VAL	0	0.017	0.002	11.859	0.014	0.014	0.000	0.000	0.000	0.000
7	B	409	ALA	0	0.028	0.024	15.461	-0.004	-0.004	0.000	0.000	0.000	0.000
8	B	410	ASP	-1	-0.786	-0.880	18.773	-0.043	-0.043	0.000	0.000	0.000	0.000
9	B	411	ARG	1	0.934	0.957	22.117	0.024	0.024	0.000	0.000	0.000	0.000
10	B	412	TRP	0	-0.085	-0.052	24.989	0.004	0.004	0.000	0.000	0.000	0.000
11	B	413	GLY	0	0.029	0.030	23.974	0.000	0.000	0.000	0.000	0.000	0.000
12	B	414	ASN	0	-0.082	-0.040	20.448	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	415	VAL	0	0.009	-0.009	15.996	0.004	0.004	0.000	0.000	0.000	0.000
14	B	416	VAL	0	-0.017	0.002	12.260	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	417	SER	0	0.029	0.012	10.512	0.007	0.007	0.000	0.000	0.000	0.000
16	B	418	TYR	0	-0.026	-0.015	7.668	0.011	0.011	0.000	0.000	0.000	0.000
17	B	419	THR	0	0.009	-0.016	2.456	0.153	-0.436	2.012	-0.407	-1.015	-0.001
18	B	420	THR	0	-0.035	-0.024	3.124	-0.853	-0.092	0.060	-0.282	-0.539	-0.001
19	B	421	THR	0	0.027	0.003	1.922	-15.103	-14.487	13.993	-7.510	-7.099	-0.052
20	B	422	ILE	0	-0.005	0.015	2.931	1.909	1.338	0.155	0.917	-0.501	-0.002
21	B	423	GLU	-1	-0.779	-0.866	3.542	0.020	0.400	0.001	-0.134	-0.247	0.000
22	B	424	GLN	0	-0.054	-0.026	3.209	-2.432	-1.256	0.027	-0.627	-0.576	-0.005
23	B	425	LEU	0	-0.014	-0.013	4.227	0.089	0.264	-0.001	-0.008	-0.167	0.000
24	B	426	PHE	0	-0.044	-0.033	6.040	-0.164	-0.164	0.000	0.000	0.000	0.000
25	B	427	GLY	0	0.024	0.024	6.554	-0.079	-0.079	0.000	0.000	0.000	0.000
26	B	428	THR	0	-0.032	-0.039	7.951	0.094	0.094	0.000	0.000	0.000	0.000
27	B	429	GLY	0	-0.018	0.009	10.998	0.049	0.049	0.000	0.000	0.000	0.000
28	B	430	ILE	0	-0.054	-0.023	12.775	0.036	0.036	0.000	0.000	0.000	0.000
29	B	431	MET	0	-0.013	0.008	13.995	-0.014	-0.014	0.000	0.000	0.000	0.000
30	B	432	VAL	0	-0.019	-0.013	16.130	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	433	PRO	0	0.005	0.003	18.618	0.014	0.014	0.000	0.000	0.000	0.000
32	B	434	ASP	-1	-0.907	-0.965	21.784	-0.032	-0.032	0.000	0.000	0.000	0.000
33	B	435	TYR	0	-0.054	-0.033	19.761	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	436	GLY	0	-0.009	-0.007	17.932	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	437	VAL	0	-0.023	-0.009	13.414	0.026	0.026	0.000	0.000	0.000	0.000
36	B	438	ILE	0	-0.005	0.000	10.036	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	439	LEU	0	-0.008	0.001	11.080	-0.056	-0.056	0.000	0.000	0.000	0.000
38	B	440	ASN	0	0.018	0.021	7.940	0.077	0.077	0.000	0.000	0.000	0.000
39	B	441	ASN	0	-0.021	-0.028	8.111	0.093	0.093	0.000	0.000	0.000	0.000
40	B	442	GLU	-1	-0.781	-0.934	4.814	-3.557	-3.474	-0.001	-0.002	-0.079	0.000
41	B	443	LEU	0	-0.033	-0.009	8.679	0.138	0.138	0.000	0.000	0.000	0.000
42	B	444	THR	0	-0.009	-0.010	10.029	0.069	0.069	0.000	0.000	0.000	0.000
43	B	445	ASP	-1	-0.896	-0.932	7.151	-0.209	-0.209	0.000	0.000	0.000	0.000
44	B	446	PHE	0	-0.094	-0.040	10.428	0.069	0.069	0.000	0.000	0.000	0.000
45	B	447	ASP	-1	-0.874	-0.932	14.073	-0.024	-0.024	0.000	0.000	0.000	0.000
46	B	448	ALA	0	-0.017	-0.015	16.832	-0.016	-0.016	0.000	0.000	0.000	0.000
47	B	449	ILE	0	-0.062	-0.033	18.577	0.000	0.000	0.000	0.000	0.000	0.000
48	B	450	PRO	0	-0.006	-0.002	21.472	0.002	0.002	0.000	0.000	0.000	0.000
49	B	451	GLY	0	0.028	0.001	22.783	0.010	0.010	0.000	0.000	0.000	0.000
50	B	452	GLY	0	0.012	0.013	22.043	0.006	0.006	0.000	0.000	0.000	0.000
51	B	453	ALA	0	0.004	-0.013	19.685	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	454	ASN	0	-0.043	-0.030	13.570	-0.048	-0.048	0.000	0.000	0.000	0.000
53	B	455	GLU	-1	-0.809	-0.859	16.864	-0.093	-0.093	0.000	0.000	0.000	0.000
54	B	456	VAL	0	0.052	0.031	17.006	-0.016	-0.016	0.000	0.000	0.000	0.000
55	B	457	GLN	0	-0.041	-0.042	18.793	0.016	0.016	0.000	0.000	0.000	0.000
56	B	458	PRO	0	0.012	0.007	19.492	-0.026	-0.026	0.000	0.000	0.000	0.000
57	B	459	ASN	0	-0.056	-0.040	19.491	0.001	0.001	0.000	0.000	0.000	0.000
58	B	460	LYS	1	0.783	0.910	17.177	0.121	0.121	0.000	0.000	0.000	0.000
59	B	461	ARG	1	0.936	0.955	13.052	0.243	0.243	0.000	0.000	0.000	0.000
60	B	462	PRO	0	0.022	0.028	10.144	0.059	0.059	0.000	0.000	0.000	0.000
61	B	463	LEU	0	-0.010	-0.009	11.071	-0.057	-0.057	0.000	0.000	0.000	0.000
62	B	464	SER	0	0.069	0.036	6.251	0.072	0.072	0.000	0.000	0.000	0.000
63	B	465	SER	0	-0.004	-0.011	6.403	0.030	0.030	0.000	0.000	0.000	0.000
64	B	466	MET	0	-0.039	-0.010	2.749	-1.089	-0.405	0.654	-0.264	-1.074	-0.001
65	B	467	THR	0	-0.006	-0.009	5.302	-0.143	-0.133	-0.001	-0.001	-0.008	0.000
66	B	468	PRO	0	-0.019	0.019	6.854	0.021	0.021	0.000	0.000	0.000	0.000
67	B	469	THR	0	-0.010	-0.019	9.037	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	470	ILE	0	-0.019	-0.024	12.547	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	471	LEU	0	0.002	0.008	15.721	0.002	0.002	0.000	0.000	0.000	0.000
70	B	472	PHE	0	0.019	-0.004	18.762	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	473	LYS	1	0.861	0.915	22.257	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	474	ASP	-1	-0.805	-0.888	25.613	0.002	0.002	0.000	0.000	0.000	0.000
73	B	475	ASP	-1	-0.927	-0.966	26.531	-0.012	-0.012	0.000	0.000	0.000	0.000
74	B	476	LYS	1	0.893	0.957	25.222	0.006	0.006	0.000	0.000	0.000	0.000
75	B	477	PRO	0	-0.008	0.013	19.903	0.004	0.004	0.000	0.000	0.000	0.000
76	B	478	VAL	0	0.028	-0.006	20.765	0.000	0.000	0.000	0.000	0.000	0.000
77	B	479	LEU	0	0.013	0.010	16.185	0.004	0.004	0.000	0.000	0.000	0.000
78	B	480	THR	0	-0.016	0.012	11.835	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	481	VAL	0	-0.003	0.006	10.880	0.010	0.010	0.000	0.000	0.000	0.000
80	B	482	GLY	0	0.071	0.017	7.501	-0.028	-0.028	0.000	0.000	0.000	0.000
81	B	483	SER	0	0.026	-0.015	5.475	-0.177	-0.177	0.000	0.000	0.000	0.000
82	B	484	PRO	0	-0.013	0.012	2.230	0.026	-0.997	5.813	-1.738	-3.053	0.000
83	B	485	GLY	0	0.064	0.023	2.546	0.934	-1.388	0.218	2.845	-0.741	-0.003
84	B	486	GLY	0	0.078	0.060	3.806	-1.645	-1.255	0.000	-0.112	-0.278	0.001
85	B	487	ALA	0	0.062	0.017	5.538	-0.272	-0.244	-0.001	0.001	-0.028	0.000
86	B	488	THR	0	-0.074	-0.057	7.496	-0.181	-0.181	0.000	0.000	0.000	0.000
87	B	489	ILE	0	-0.028	0.004	2.722	-0.710	-0.166	0.219	-0.164	-0.599	-0.001
88	B	490	ILE	0	0.042	0.018	7.063	-0.191	-0.191	0.000	0.000	0.000	0.000
89	B	491	SER	0	0.007	-0.004	10.115	-0.092	-0.092	0.000	0.000	0.000	0.000
90	B	492	SER	0	0.058	0.036	8.907	-0.091	-0.091	0.000	0.000	0.000	0.000
91	B	493	VAL	0	-0.007	0.012	8.675	-0.069	-0.069	0.000	0.000	0.000	0.000
92	B	494	LEU	0	-0.027	-0.008	11.435	-0.049	-0.049	0.000	0.000	0.000	0.000
93	B	495	GLN	0	0.008	-0.015	14.339	-0.047	-0.047	0.000	0.000	0.000	0.000
94	B	496	THR	0	0.012	0.008	12.848	-0.026	-0.026	0.000	0.000	0.000	0.000
95	B	497	ILE	0	-0.010	-0.011	14.599	-0.023	-0.023	0.000	0.000	0.000	0.000
96	B	498	LEU	0	-0.013	-0.007	17.299	-0.014	-0.014	0.000	0.000	0.000	0.000
97	B	499	TYR	0	0.026	0.008	17.846	-0.014	-0.014	0.000	0.000	0.000	0.000
98	B	500	HIS	0	-0.046	-0.036	18.908	-0.014	-0.014	0.000	0.000	0.000	0.000
99	B	501	ILE	0	-0.074	-0.037	20.184	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	502	GLU	-1	-0.964	-0.970	22.568	0.047	0.047	0.000	0.000	0.000	0.000
101	B	503	TYR	0	-0.049	-0.033	23.392	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	504	GLY	0	-0.019	0.009	24.680	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	505	MET	0	-0.053	-0.010	21.965	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	506	GLU	-1	-0.770	-0.874	22.152	0.046	0.046	0.000	0.000	0.000	0.000
105	B	507	LEU	0	0.020	0.013	16.350	0.005	0.005	0.000	0.000	0.000	0.000
106	B	508	LYS	1	0.793	0.865	16.543	-0.069	-0.069	0.000	0.000	0.000	0.000
107	B	509	ALA	0	0.015	-0.002	18.590	0.009	0.009	0.000	0.000	0.000	0.000
108	B	510	ALA	0	-0.021	-0.008	18.433	0.007	0.007	0.000	0.000	0.000	0.000
109	B	511	VAL	0	-0.064	-0.040	13.285	0.014	0.014	0.000	0.000	0.000	0.000
110	B	512	GLU	-1	-0.757	-0.840	15.122	0.118	0.118	0.000	0.000	0.000	0.000
111	B	513	GLU	-1	-0.906	-0.925	17.564	0.093	0.093	0.000	0.000	0.000	0.000
112	B	514	PRO	0	-0.040	-0.009	17.238	0.017	0.017	0.000	0.000	0.000	0.000
113	B	515	ARG	1	0.741	0.828	10.970	-0.215	-0.215	0.000	0.000	0.000	0.000
114	B	516	ILE	0	-0.034	-0.040	16.194	-0.007	-0.007	0.000	0.000	0.000	0.000
115	B	517	TYR	0	-0.021	-0.017	12.230	0.057	0.057	0.000	0.000	0.000	0.000
116	B	518	THR	0	-0.009	-0.011	15.195	-0.021	-0.021	0.000	0.000	0.000	0.000
117	B	519	ASN	0	0.049	0.049	14.798	0.014	0.014	0.000	0.000	0.000	0.000
118	B	520	SER	0	-0.020	-0.017	16.912	-0.027	-0.027	0.000	0.000	0.000	0.000
119	B	521	MET	0	0.034	0.011	20.255	0.006	0.006	0.000	0.000	0.000	0.000
120	B	522	SER	0	0.001	-0.006	20.934	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	523	SER	0	-0.074	-0.027	15.794	0.002	0.002	0.000	0.000	0.000	0.000
122	B	524	TYR	0	0.010	-0.018	18.055	0.009	0.009	0.000	0.000	0.000	0.000
123	B	525	ARG	1	0.877	0.948	10.506	-0.338	-0.338	0.000	0.000	0.000	0.000
124	B	526	TYR	0	-0.028	-0.040	16.403	0.001	0.001	0.000	0.000	0.000	0.000
125	B	527	GLU	-1	-0.690	-0.804	13.382	0.217	0.217	0.000	0.000	0.000	0.000
126	B	528	ASP	-1	-0.922	-0.985	17.250	0.087	0.087	0.000	0.000	0.000	0.000
127	B	529	GLY	0	0.043	0.030	20.173	0.002	0.002	0.000	0.000	0.000	0.000
128	B	530	VAL	0	-0.022	-0.005	20.068	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	531	PRO	0	-0.001	0.002	22.895	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	532	LYS	1	1.029	0.999	26.659	-0.063	-0.063	0.000	0.000	0.000	0.000
131	B	533	ASP	-1	-0.878	-0.936	28.034	0.056	0.056	0.000	0.000	0.000	0.000
132	B	534	VAL	0	0.002	-0.002	26.029	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	535	LEU	0	0.036	0.025	22.545	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	536	SER	0	-0.053	-0.030	26.583	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	537	LYS	1	0.925	0.968	30.079	-0.052	-0.052	0.000	0.000	0.000	0.000
136	B	538	LEU	0	-0.003	-0.007	24.829	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	539	ASN	0	0.017	-0.006	25.938	0.003	0.003	0.000	0.000	0.000	0.000
138	B	540	GLY	0	-0.030	-0.001	28.724	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	541	MET	0	-0.068	-0.036	30.404	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	542	GLY	0	0.000	0.017	29.922	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	543	HIS	0	0.014	0.034	24.671	0.007	0.007	0.000	0.000	0.000	0.000
142	B	544	LYS	1	0.846	0.912	24.146	-0.073	-0.073	0.000	0.000	0.000	0.000
143	B	545	PHE	0	0.027	0.019	19.890	0.007	0.007	0.000	0.000	0.000	0.000
144	B	546	GLY	0	0.059	0.032	21.423	-0.011	-0.011	0.000	0.000	0.000	0.000
145	B	547	THR	0	-0.033	-0.028	22.797	0.001	0.001	0.000	0.000	0.000	0.000
146	B	548	SER	0	-0.036	-0.016	20.618	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	549	PRO	0	0.017	0.032	18.681	0.006	0.006	0.000	0.000	0.000	0.000
148	B	550	VAL	0	-0.068	-0.048	13.616	0.001	0.001	0.000	0.000	0.000	0.000
149	B	551	ASP	-1	-0.838	-0.913	11.603	0.188	0.188	0.000	0.000	0.000	0.000
150	B	552	ILE	0	-0.118	-0.070	10.136	0.059	0.059	0.000	0.000	0.000	0.000
151	B	553	GLY	0	0.012	0.030	6.761	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	554	ASN	0	-0.029	-0.023	6.633	-0.199	-0.199	0.000	0.000	0.000	0.000
153	B	555	VAL	0	-0.040	-0.015	7.233	-0.065	-0.065	0.000	0.000	0.000	0.000
154	B	556	GLN	0	-0.048	-0.027	7.713	0.032	0.032	0.000	0.000	0.000	0.000
155	B	557	SER	0	-0.056	-0.047	10.478	0.003	0.003	0.000	0.000	0.000	0.000
156	B	558	ILE	0	-0.012	-0.014	13.271	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	559	SER	0	-0.009	0.010	16.355	0.002	0.002	0.000	0.000	0.000	0.000
158	B	560	ILE	0	-0.039	-0.035	19.491	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	561	ASP	-1	-0.779	-0.862	22.438	0.009	0.009	0.000	0.000	0.000	0.000
160	B	562	HIS	0	-0.041	-0.061	23.670	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	563	GLU	-1	-0.987	-0.970	28.182	0.006	0.006	0.000	0.000	0.000	0.000
162	B	564	ASN	0	-0.095	-0.076	29.965	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	565	GLY	0	-0.039	0.002	28.647	0.000	0.000	0.000	0.000	0.000	0.000
164	B	566	THR	0	-0.066	-0.033	26.598	0.000	0.000	0.000	0.000	0.000	0.000
165	B	567	PHE	0	0.020	0.004	20.944	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	568	LYS	1	0.868	0.928	20.303	-0.030	-0.030	0.000	0.000	0.000	0.000
167	B	569	GLY	0	0.016	0.012	17.076	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	570	VAL	0	-0.027	-0.019	14.771	0.005	0.005	0.000	0.000	0.000	0.000
169	B	571	ALA	0	0.004	0.002	12.703	-0.011	-0.011	0.000	0.000	0.000	0.000
170	B	572	ASP	-1	-0.705	-0.824	10.895	0.182	0.182	0.000	0.000	0.000	0.000
171	B	573	SER	0	-0.052	-0.063	13.020	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	574	SER	0	0.026	0.010	9.865	-0.015	-0.015	0.000	0.000	0.000	0.000
173	B	575	ARG	1	0.802	0.895	3.190	0.306	0.861	0.003	-0.221	-0.337	0.001
174	B	576	ASN	0	-0.001	0.001	11.426	-0.019	-0.019	0.000	0.000	0.000	0.000
175	B	577	GLY	0	-0.015	0.004	12.640	-0.006	-0.006	0.000	0.000	0.000	0.000
176	B	578	ALA	0	0.012	-0.008	13.390	0.004	0.004	0.000	0.000	0.000	0.000
177	B	579	ALA	0	-0.014	0.009	15.154	-0.013	-0.013	0.000	0.000	0.000	0.000
178	B	580	ILE	0	-0.004	-0.018	17.157	0.006	0.006	0.000	0.000	0.000	0.000
179	B	581	GLY	0	0.012	0.022	19.926	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	582	ILE	0	-0.014	-0.018	21.680	0.001	0.001	0.000	0.000	0.000	0.000
181	B	583	ASN	0	0.022	0.009	24.597	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	584	LEU	0	-0.026	-0.013	27.168	0.001	0.001	0.000	0.000	0.000	0.000
183	B	585	LYS	1	1.000	1.009	30.119	0.010	0.010	0.000	0.000	0.000	0.000

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