FMO DATABASE

FMODB ID: JLZZ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1658909.420027
FMO2-HF: Nuclear repulsion	1589670.974462
FMO2-HF: Total energy	-69238.445565
FMO2-MP2: Total energy	-69440.434138

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.
-27.464	-18.958	18.568	-9.514	-17.56	-0.078

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 : -0.025 / q_NPA : 0.000

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	0.087	0.075	2.936	-2.540	0.214	0.284	-1.453	-1.586	-0.004
4	B	406	PHE	0	-0.010	0.006	5.196	0.155	0.166	-0.001	-0.002	-0.008	0.000
5	B	407	THR	0	-0.022	-0.016	8.934	-0.013	-0.013	0.000	0.000	0.000	0.000
6	B	408	VAL	0	0.011	-0.001	12.169	0.020	0.020	0.000	0.000	0.000	0.000
7	B	409	ALA	0	0.029	0.020	15.782	-0.008	-0.008	0.000	0.000	0.000	0.000
8	B	410	ASP	-1	-0.752	-0.869	19.165	-0.052	-0.052	0.000	0.000	0.000	0.000
9	B	411	ARG	1	0.930	0.964	22.618	0.031	0.031	0.000	0.000	0.000	0.000
10	B	412	TRP	0	-0.107	-0.065	25.385	0.005	0.005	0.000	0.000	0.000	0.000
11	B	413	GLY	0	0.035	0.036	24.530	0.001	0.001	0.000	0.000	0.000	0.000
12	B	414	ASN	0	-0.095	-0.050	20.673	-0.008	-0.008	0.000	0.000	0.000	0.000
13	B	415	VAL	0	0.003	-0.013	16.440	0.006	0.006	0.000	0.000	0.000	0.000
14	B	416	VAL	0	-0.019	0.000	12.474	-0.012	-0.012	0.000	0.000	0.000	0.000
15	B	417	SER	0	0.032	0.005	10.942	0.007	0.007	0.000	0.000	0.000	0.000
16	B	418	TYR	0	-0.051	-0.024	7.756	0.018	0.018	0.000	0.000	0.000	0.000
17	B	419	THR	0	0.018	-0.004	2.650	-0.222	-0.147	0.922	-0.237	-0.760	-0.001
18	B	420	THR	0	-0.042	-0.028	3.557	-0.537	-0.036	0.012	-0.157	-0.356	0.000
19	B	421	THR	0	-0.040	-0.061	2.010	-13.839	-11.904	11.174	-6.856	-6.253	-0.052
20	B	422	ILE	0	-0.011	0.000	2.959	2.484	2.013	0.101	1.028	-0.658	-0.001
21	B	423	GLU	-1	-0.780	-0.870	3.352	0.119	0.567	0.008	-0.138	-0.318	0.000
22	B	424	GLN	0	-0.050	-0.021	2.561	-4.863	-2.466	0.579	-1.451	-1.525	-0.019
23	B	425	LEU	0	-0.020	-0.017	3.927	0.462	0.697	-0.001	-0.020	-0.214	0.000
24	B	426	PHE	0	-0.026	-0.023	5.589	-0.248	-0.248	0.000	0.000	0.000	0.000
25	B	427	GLY	0	0.027	0.025	6.185	-0.154	-0.154	0.000	0.000	0.000	0.000
26	B	428	THR	0	-0.048	-0.051	7.429	0.036	0.036	0.000	0.000	0.000	0.000
27	B	429	GLY	0	-0.028	0.002	10.523	0.016	0.016	0.000	0.000	0.000	0.000
28	B	430	ILE	0	-0.042	-0.016	12.409	0.014	0.014	0.000	0.000	0.000	0.000
29	B	431	MET	0	-0.021	0.000	13.450	0.006	0.006	0.000	0.000	0.000	0.000
30	B	432	VAL	0	-0.030	-0.012	15.737	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	433	PRO	0	0.019	0.007	18.313	0.016	0.016	0.000	0.000	0.000	0.000
32	B	434	ASP	-1	-0.902	-0.966	21.524	0.007	0.007	0.000	0.000	0.000	0.000
33	B	435	TYR	0	-0.062	-0.028	19.773	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	436	GLY	0	-0.008	-0.005	17.718	0.002	0.002	0.000	0.000	0.000	0.000
35	B	437	VAL	0	-0.015	-0.015	13.347	0.041	0.041	0.000	0.000	0.000	0.000
36	B	438	ILE	0	0.005	0.009	9.785	-0.024	-0.024	0.000	0.000	0.000	0.000
37	B	439	LEU	0	-0.020	-0.002	11.013	-0.034	-0.034	0.000	0.000	0.000	0.000
38	B	440	ASN	0	0.010	0.024	7.359	0.050	0.050	0.000	0.000	0.000	0.000
39	B	441	ASN	0	-0.003	-0.023	7.549	0.093	0.093	0.000	0.000	0.000	0.000
40	B	442	GLU	-1	-0.710	-0.866	4.238	-4.731	-4.566	-0.001	-0.042	-0.121	0.000
41	B	443	LEU	0	-0.043	-0.014	8.007	0.149	0.149	0.000	0.000	0.000	0.000
42	B	444	THR	0	-0.007	-0.007	9.257	0.048	0.048	0.000	0.000	0.000	0.000
43	B	445	ASP	-1	-0.860	-0.918	7.005	-0.128	-0.128	0.000	0.000	0.000	0.000
44	B	446	PHE	0	-0.077	-0.031	10.116	0.040	0.040	0.000	0.000	0.000	0.000
45	B	447	ASP	-1	-0.851	-0.925	13.824	-0.032	-0.032	0.000	0.000	0.000	0.000
46	B	448	ALA	0	-0.026	-0.023	16.786	-0.011	-0.011	0.000	0.000	0.000	0.000
47	B	449	ILE	0	-0.053	-0.024	18.143	0.005	0.005	0.000	0.000	0.000	0.000
48	B	450	PRO	0	0.001	-0.003	21.312	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	451	GLY	0	0.000	-0.008	22.947	0.010	0.010	0.000	0.000	0.000	0.000
50	B	452	GLY	0	0.012	0.019	21.319	0.005	0.005	0.000	0.000	0.000	0.000
51	B	453	ALA	0	0.018	-0.007	19.918	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	454	ASN	0	-0.033	-0.034	13.485	-0.058	-0.058	0.000	0.000	0.000	0.000
53	B	455	GLU	-1	-0.838	-0.873	16.489	-0.104	-0.104	0.000	0.000	0.000	0.000
54	B	456	VAL	0	0.046	0.030	16.601	-0.020	-0.020	0.000	0.000	0.000	0.000
55	B	457	GLN	0	-0.029	-0.035	18.441	0.018	0.018	0.000	0.000	0.000	0.000
56	B	458	PRO	0	0.006	0.006	19.176	-0.026	-0.026	0.000	0.000	0.000	0.000
57	B	459	ASN	0	-0.057	-0.040	19.244	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	460	LYS	1	0.780	0.910	17.107	0.132	0.132	0.000	0.000	0.000	0.000
59	B	461	ARG	1	0.938	0.955	13.027	0.292	0.292	0.000	0.000	0.000	0.000
60	B	462	PRO	0	0.039	0.031	9.841	0.057	0.057	0.000	0.000	0.000	0.000
61	B	463	LEU	0	-0.011	-0.012	11.174	-0.071	-0.071	0.000	0.000	0.000	0.000
62	B	464	SER	0	0.015	0.018	5.849	0.104	0.104	0.000	0.000	0.000	0.000
63	B	465	SER	0	0.002	-0.003	6.426	0.055	0.055	0.000	0.000	0.000	0.000
64	B	466	MET	0	-0.043	-0.013	2.725	-1.401	-0.611	0.565	-0.285	-1.071	-0.001
65	B	467	THR	0	-0.012	-0.005	5.192	-0.084	-0.072	-0.001	-0.002	-0.009	0.000
66	B	468	PRO	0	-0.027	0.000	7.050	0.037	0.037	0.000	0.000	0.000	0.000
67	B	469	THR	0	-0.004	-0.008	9.227	0.014	0.014	0.000	0.000	0.000	0.000
68	B	470	ILE	0	-0.013	-0.017	12.707	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	471	LEU	0	0.001	0.009	15.906	0.003	0.003	0.000	0.000	0.000	0.000
70	B	472	PHE	0	0.018	-0.008	19.048	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	473	LYS	1	0.852	0.907	22.648	0.019	0.019	0.000	0.000	0.000	0.000
72	B	474	ASP	-1	-0.789	-0.870	26.207	-0.019	-0.019	0.000	0.000	0.000	0.000
73	B	475	ASP	-1	-0.877	-0.922	27.221	-0.034	-0.034	0.000	0.000	0.000	0.000
74	B	476	LYS	1	0.818	0.897	25.624	0.029	0.029	0.000	0.000	0.000	0.000
75	B	477	PRO	0	0.002	0.018	20.223	0.003	0.003	0.000	0.000	0.000	0.000
76	B	478	VAL	0	0.037	0.005	21.200	0.002	0.002	0.000	0.000	0.000	0.000
77	B	479	LEU	0	0.005	0.017	16.820	0.005	0.005	0.000	0.000	0.000	0.000
78	B	480	THR	0	-0.007	0.006	12.618	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	481	VAL	0	0.014	0.021	11.244	0.009	0.009	0.000	0.000	0.000	0.000
80	B	482	GLY	0	0.080	0.023	7.823	-0.034	-0.034	0.000	0.000	0.000	0.000
81	B	483	SER	0	0.026	-0.007	5.674	-0.116	-0.116	0.000	0.000	0.000	0.000
82	B	484	PRO	0	-0.019	0.009	2.349	-0.650	-0.768	4.471	-1.558	-2.795	0.001
83	B	485	GLY	0	0.068	0.026	2.545	0.534	-1.055	0.250	2.086	-0.747	-0.002
84	B	486	GLY	0	0.074	0.053	3.834	-1.382	-0.993	0.001	-0.107	-0.282	0.001
85	B	487	ALA	0	0.055	0.010	5.498	-0.390	-0.362	-0.001	0.001	-0.027	0.000
86	B	488	THR	0	-0.076	-0.053	7.438	-0.182	-0.182	0.000	0.000	0.000	0.000
87	B	489	ILE	0	-0.026	0.007	2.727	-0.661	-0.175	0.206	-0.135	-0.557	-0.001
88	B	490	ILE	0	0.048	0.020	7.113	-0.154	-0.154	0.000	0.000	0.000	0.000
89	B	491	SER	0	0.001	-0.001	10.241	-0.072	-0.072	0.000	0.000	0.000	0.000
90	B	492	SER	0	0.013	-0.001	9.337	-0.016	-0.016	0.000	0.000	0.000	0.000
91	B	493	VAL	0	-0.016	0.011	8.946	-0.053	-0.053	0.000	0.000	0.000	0.000
92	B	494	LEU	0	-0.017	0.000	11.689	-0.031	-0.031	0.000	0.000	0.000	0.000
93	B	495	GLN	0	-0.005	-0.021	14.598	-0.029	-0.029	0.000	0.000	0.000	0.000
94	B	496	THR	0	0.022	0.015	13.268	-0.017	-0.017	0.000	0.000	0.000	0.000
95	B	497	ILE	0	-0.020	-0.016	14.740	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	498	LEU	0	-0.009	-0.007	17.644	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	499	TYR	0	-0.005	-0.015	18.109	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	500	HIS	0	-0.040	-0.037	18.840	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	501	ILE	0	-0.066	-0.027	20.718	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	502	GLU	-1	-0.954	-0.969	22.995	0.019	0.019	0.000	0.000	0.000	0.000
101	B	503	TYR	0	-0.059	-0.035	23.607	0.000	0.000	0.000	0.000	0.000	0.000
102	B	504	GLY	0	-0.024	-0.001	25.343	0.000	0.000	0.000	0.000	0.000	0.000
103	B	505	MET	0	-0.049	-0.005	22.476	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	506	GLU	-1	-0.791	-0.887	22.432	0.013	0.013	0.000	0.000	0.000	0.000
105	B	507	LEU	0	0.020	0.015	16.635	0.004	0.004	0.000	0.000	0.000	0.000
106	B	508	LYS	1	0.788	0.872	16.577	-0.036	-0.036	0.000	0.000	0.000	0.000
107	B	509	ALA	0	0.008	-0.007	18.751	0.006	0.006	0.000	0.000	0.000	0.000
108	B	510	ALA	0	-0.005	-0.006	18.998	0.006	0.006	0.000	0.000	0.000	0.000
109	B	511	VAL	0	-0.032	-0.011	13.493	0.007	0.007	0.000	0.000	0.000	0.000
110	B	512	GLU	-1	-0.786	-0.872	15.676	0.068	0.068	0.000	0.000	0.000	0.000
111	B	513	GLU	-1	-0.911	-0.937	17.921	0.061	0.061	0.000	0.000	0.000	0.000
112	B	514	PRO	0	-0.036	-0.006	17.940	0.011	0.011	0.000	0.000	0.000	0.000
113	B	515	ARG	1	0.781	0.873	11.198	-0.135	-0.135	0.000	0.000	0.000	0.000
114	B	516	ILE	0	-0.031	-0.037	16.700	0.000	0.000	0.000	0.000	0.000	0.000
115	B	517	TYR	0	-0.019	-0.020	12.096	0.041	0.041	0.000	0.000	0.000	0.000
116	B	518	THR	0	0.000	-0.013	15.527	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	519	ASN	0	0.040	0.057	14.950	0.032	0.032	0.000	0.000	0.000	0.000
118	B	520	SER	0	0.000	-0.014	17.101	-0.018	-0.018	0.000	0.000	0.000	0.000
119	B	521	MET	0	-0.007	0.005	20.608	0.008	0.008	0.000	0.000	0.000	0.000
120	B	522	SER	0	-0.009	-0.014	21.073	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	523	SER	0	-0.050	-0.016	15.750	0.007	0.007	0.000	0.000	0.000	0.000
122	B	524	TYR	0	0.006	-0.017	17.857	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	525	ARG	1	0.870	0.929	10.998	-0.291	-0.291	0.000	0.000	0.000	0.000
124	B	526	TYR	0	-0.026	-0.035	16.349	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	527	GLU	-1	-0.711	-0.834	13.278	0.163	0.163	0.000	0.000	0.000	0.000
126	B	528	ASP	-1	-0.873	-0.965	17.189	0.071	0.071	0.000	0.000	0.000	0.000
127	B	529	GLY	0	0.006	0.011	20.277	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	530	VAL	0	-0.011	0.000	19.990	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	531	PRO	0	0.000	-0.003	22.924	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	532	LYS	1	1.027	1.006	26.700	-0.054	-0.054	0.000	0.000	0.000	0.000
131	B	533	ASP	-1	-0.885	-0.925	27.770	0.045	0.045	0.000	0.000	0.000	0.000
132	B	534	VAL	0	0.024	0.007	26.290	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	535	LEU	0	0.037	0.026	22.334	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	536	SER	0	-0.062	-0.043	26.359	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	537	LYS	1	0.890	0.949	29.769	-0.039	-0.039	0.000	0.000	0.000	0.000
136	B	538	LEU	0	0.006	0.000	24.637	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	539	ASN	0	0.004	-0.011	25.606	0.001	0.001	0.000	0.000	0.000	0.000
138	B	540	GLY	0	-0.021	-0.003	28.504	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	541	MET	0	-0.058	-0.029	30.573	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	542	GLY	0	0.006	0.014	29.841	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	543	HIS	0	0.000	0.024	24.480	0.007	0.007	0.000	0.000	0.000	0.000
142	B	544	LYS	1	0.859	0.913	23.979	-0.061	-0.061	0.000	0.000	0.000	0.000
143	B	545	PHE	0	0.044	0.026	19.706	0.008	0.008	0.000	0.000	0.000	0.000
144	B	546	GLY	0	0.050	0.029	21.055	-0.009	-0.009	0.000	0.000	0.000	0.000
145	B	547	THR	0	-0.008	-0.017	22.431	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	548	SER	0	-0.041	-0.014	20.188	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	549	PRO	0	0.002	0.021	18.719	0.007	0.007	0.000	0.000	0.000	0.000
148	B	550	VAL	0	-0.065	-0.045	13.860	0.002	0.002	0.000	0.000	0.000	0.000
149	B	551	ASP	-1	-0.839	-0.910	11.363	0.159	0.159	0.000	0.000	0.000	0.000
150	B	552	ILE	0	-0.091	-0.037	10.208	0.060	0.060	0.000	0.000	0.000	0.000
151	B	553	GLY	0	0.063	0.061	7.082	0.008	0.008	0.000	0.000	0.000	0.000
152	B	554	ASN	0	-0.062	-0.029	6.731	-0.160	-0.160	0.000	0.000	0.000	0.000
153	B	555	VAL	0	-0.019	-0.008	7.387	-0.092	-0.092	0.000	0.000	0.000	0.000
154	B	556	GLN	0	-0.055	-0.033	7.930	0.065	0.065	0.000	0.000	0.000	0.000
155	B	557	SER	0	-0.050	-0.049	10.587	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	558	ILE	0	-0.025	-0.017	13.415	0.006	0.006	0.000	0.000	0.000	0.000
157	B	559	SER	0	-0.026	-0.016	16.566	0.001	0.001	0.000	0.000	0.000	0.000
158	B	560	ILE	0	-0.045	-0.031	19.919	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	561	ASP	-1	-0.785	-0.858	23.001	-0.011	-0.011	0.000	0.000	0.000	0.000
160	B	562	HIS	0	-0.026	-0.050	24.207	0.000	0.000	0.000	0.000	0.000	0.000
161	B	563	GLU	-1	-0.978	-0.969	28.927	-0.010	-0.010	0.000	0.000	0.000	0.000
162	B	564	ASN	0	-0.101	-0.079	30.648	0.001	0.001	0.000	0.000	0.000	0.000
163	B	565	GLY	0	-0.038	0.001	29.470	0.000	0.000	0.000	0.000	0.000	0.000
164	B	566	THR	0	-0.068	-0.036	27.208	0.001	0.001	0.000	0.000	0.000	0.000
165	B	567	PHE	0	0.025	0.003	21.582	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	568	LYS	1	0.868	0.930	20.571	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	569	GLY	0	0.021	0.005	17.404	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	570	VAL	0	-0.040	-0.021	14.838	0.010	0.010	0.000	0.000	0.000	0.000
169	B	571	ALA	0	0.016	0.013	12.745	-0.017	-0.017	0.000	0.000	0.000	0.000
170	B	572	ASP	-1	-0.746	-0.843	10.839	0.107	0.107	0.000	0.000	0.000	0.000
171	B	573	SER	0	-0.022	-0.044	12.830	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	574	SER	0	0.009	0.001	9.719	-0.011	-0.011	0.000	0.000	0.000	0.000
173	B	575	ARG	1	0.814	0.896	3.489	0.564	1.022	0.000	-0.186	-0.273	0.001
174	B	576	ASN	0	0.009	0.016	11.733	-0.020	-0.020	0.000	0.000	0.000	0.000
175	B	577	GLY	0	-0.008	0.002	12.606	0.002	0.002	0.000	0.000	0.000	0.000
176	B	578	ALA	0	-0.012	-0.021	13.367	0.007	0.007	0.000	0.000	0.000	0.000
177	B	579	ALA	0	0.006	0.009	14.950	-0.016	-0.016	0.000	0.000	0.000	0.000
178	B	580	ILE	0	0.002	-0.008	17.371	0.008	0.008	0.000	0.000	0.000	0.000
179	B	581	GLY	0	0.032	0.025	20.420	-0.007	-0.007	0.000	0.000	0.000	0.000
180	B	582	ILE	0	-0.018	-0.014	21.625	0.004	0.004	0.000	0.000	0.000	0.000
181	B	583	ASN	0	-0.001	0.001	24.570	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	584	LEU	0	-0.018	-0.006	27.269	0.002	0.002	0.000	0.000	0.000	0.000
183	B	585	LYS	1	0.988	1.000	30.410	0.014	0.014	0.000	0.000	0.000	0.000

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