FMO DATABASE

FMODB ID: 2299R

Calculation Name: 3IF8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IF8

Chain ID: B

ChEMBL ID:

UniProt ID: Q9H900

Base Structure: X-ray

Registration Date: 2023-06-19

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2671821.523112
FMO2-HF: Nuclear repulsion	2574778.908125
FMO2-HF: Total energy	-97042.614987
FMO2-MP2: Total energy	-97324.892853

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:339:LEU)

Summations of interaction energy for fragment #1(B:339:LEU)

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.
-2.751	-0.3	0.855	-1.306	-2.001	-0.007

Interaction energy analysis for fragmet #1(B:339:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.027

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	341	LYS	1	0.940	0.974	2.670	-2.074	0.150	0.855	-1.283	-1.796	-0.007
4	B	342	VAL	0	0.057	0.028	4.108	0.351	0.578	0.000	-0.023	-0.205	0.000
5	B	343	ARG	1	0.763	0.854	6.299	0.161	0.161	0.000	0.000	0.000	0.000
6	B	344	SER	0	0.003	-0.011	9.397	0.044	0.044	0.000	0.000	0.000	0.000
7	B	345	ASP	-1	-0.865	-0.906	10.883	-0.209	-0.209	0.000	0.000	0.000	0.000
8	B	346	LEU	0	-0.009	0.000	13.081	0.035	0.035	0.000	0.000	0.000	0.000
9	B	347	ASP	-1	-0.742	-0.859	16.258	-0.123	-0.123	0.000	0.000	0.000	0.000
10	B	348	PHE	0	0.030	0.011	20.043	0.001	0.001	0.000	0.000	0.000	0.000
11	B	349	ALA	0	0.028	0.012	22.752	0.007	0.007	0.000	0.000	0.000	0.000
12	B	350	GLU	-1	-0.745	-0.863	17.785	-0.150	-0.150	0.000	0.000	0.000	0.000
13	B	351	GLN	0	-0.052	-0.038	17.384	0.008	0.008	0.000	0.000	0.000	0.000
14	B	352	LEU	0	-0.019	0.004	19.239	0.007	0.007	0.000	0.000	0.000	0.000
15	B	353	TRP	0	0.072	0.032	18.083	0.011	0.011	0.000	0.000	0.000	0.000
16	B	354	CYS	0	-0.083	-0.022	16.369	0.005	0.005	0.000	0.000	0.000	0.000
17	B	355	LYS	1	0.949	0.996	18.511	0.132	0.132	0.000	0.000	0.000	0.000
18	B	356	MET	0	0.019	0.028	21.369	0.010	0.010	0.000	0.000	0.000	0.000
19	B	357	SER	0	-0.060	-0.048	19.894	0.007	0.007	0.000	0.000	0.000	0.000
20	B	358	SER	0	-0.038	-0.027	19.389	0.009	0.009	0.000	0.000	0.000	0.000
21	B	359	SER	0	-0.063	-0.047	21.522	0.001	0.001	0.000	0.000	0.000	0.000
22	B	360	VAL	0	-0.036	-0.014	25.155	0.003	0.003	0.000	0.000	0.000	0.000
23	B	361	ILE	0	0.005	0.010	27.519	0.005	0.005	0.000	0.000	0.000	0.000
24	B	362	SER	0	-0.063	-0.048	30.205	0.004	0.004	0.000	0.000	0.000	0.000
25	B	363	TYR	0	-0.007	-0.036	32.533	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	364	GLN	0	0.079	0.015	34.550	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	365	ASP	-1	-0.788	-0.864	30.571	-0.021	-0.021	0.000	0.000	0.000	0.000
28	B	366	LEU	0	0.034	0.031	28.820	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	367	VAL	0	0.021	0.019	31.718	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	368	LYS	1	0.865	0.946	33.775	0.021	0.021	0.000	0.000	0.000	0.000
31	B	369	CYS	0	-0.004	-0.008	29.180	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	370	PHE	0	0.041	0.000	28.177	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	371	THR	0	-0.015	-0.024	32.429	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	372	LEU	0	-0.030	-0.010	32.628	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	373	ILE	0	-0.002	-0.001	28.064	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	374	ILE	0	0.000	-0.002	32.121	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	375	GLN	0	0.037	0.007	35.123	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	376	SER	0	-0.067	-0.036	33.136	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	377	LEU	0	-0.010	-0.014	31.181	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	378	GLN	0	-0.014	-0.021	35.047	0.001	0.001	0.000	0.000	0.000	0.000
41	B	379	ARG	1	0.780	0.896	37.078	0.047	0.047	0.000	0.000	0.000	0.000
42	B	380	GLY	0	0.040	0.027	36.833	0.001	0.001	0.000	0.000	0.000	0.000
43	B	381	ASP	-1	-0.841	-0.899	34.384	-0.057	-0.057	0.000	0.000	0.000	0.000
44	B	382	ILE	0	-0.060	-0.027	29.710	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	383	GLN	0	0.055	0.029	30.642	0.000	0.000	0.000	0.000	0.000	0.000
46	B	384	PRO	0	-0.034	0.000	26.602	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	385	TRP	0	0.034	0.017	18.886	0.008	0.008	0.000	0.000	0.000	0.000
48	B	386	LEU	0	0.008	-0.017	23.556	0.000	0.000	0.000	0.000	0.000	0.000
49	B	387	HIS	1	0.754	0.861	17.727	0.181	0.181	0.000	0.000	0.000	0.000
50	B	388	SER	0	0.021	0.011	22.626	0.009	0.009	0.000	0.000	0.000	0.000
51	B	389	GLY	0	0.005	0.002	23.901	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	390	SER	0	-0.006	-0.030	24.469	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	391	ASN	0	-0.031	-0.020	26.490	0.001	0.001	0.000	0.000	0.000	0.000
54	B	392	SER	0	0.041	0.041	26.666	0.004	0.004	0.000	0.000	0.000	0.000
55	B	393	LEU	0	0.024	0.008	29.446	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	394	LEU	0	0.018	0.001	26.747	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	395	SER	0	-0.018	-0.023	27.712	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	396	LYS	1	0.866	0.928	29.524	0.024	0.024	0.000	0.000	0.000	0.000
59	B	397	LEU	0	-0.004	-0.005	33.085	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	398	ILE	0	0.036	0.017	27.806	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	399	HIS	0	-0.003	-0.006	28.920	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	400	GLN	0	-0.041	-0.051	33.436	0.000	0.000	0.000	0.000	0.000	0.000
63	B	401	SER	0	-0.065	-0.028	34.169	0.000	0.000	0.000	0.000	0.000	0.000
64	B	402	TYR	0	-0.050	-0.025	31.426	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	403	HIS	0	-0.035	-0.021	33.484	0.003	0.003	0.000	0.000	0.000	0.000
66	B	404	GLY	0	-0.002	-0.003	37.928	0.003	0.003	0.000	0.000	0.000	0.000
67	B	405	THR	0	0.015	0.015	40.703	0.000	0.000	0.000	0.000	0.000	0.000
68	B	406	MET	0	-0.074	-0.016	35.335	0.001	0.001	0.000	0.000	0.000	0.000
69	B	407	ASP	-1	-0.785	-0.859	39.413	-0.024	-0.024	0.000	0.000	0.000	0.000
70	B	408	THR	0	-0.043	-0.027	40.446	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	409	VAL	0	-0.022	-0.022	36.357	0.002	0.002	0.000	0.000	0.000	0.000
72	B	410	SER	0	0.008	0.013	39.781	0.002	0.002	0.000	0.000	0.000	0.000
73	B	411	LEU	0	-0.010	0.007	35.049	0.002	0.002	0.000	0.000	0.000	0.000
74	B	412	SER	0	0.017	0.008	38.473	0.001	0.001	0.000	0.000	0.000	0.000
75	B	413	GLY	0	0.070	0.031	39.290	0.000	0.000	0.000	0.000	0.000	0.000
76	B	414	THR	0	0.055	0.014	35.716	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	415	ILE	0	0.036	0.040	34.769	0.000	0.000	0.000	0.000	0.000	0.000
78	B	416	PRO	0	-0.006	-0.004	33.529	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	417	VAL	0	0.022	0.005	30.786	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	418	GLN	0	-0.059	-0.036	29.874	0.002	0.002	0.000	0.000	0.000	0.000
81	B	419	MET	0	0.009	0.009	29.621	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	420	LEU	0	0.006	0.008	24.237	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	421	LEU	0	0.007	0.001	25.267	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	422	GLU	-1	-0.809	-0.900	25.268	-0.019	-0.019	0.000	0.000	0.000	0.000
85	B	423	ILE	0	-0.011	-0.004	22.783	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	424	GLY	0	0.035	0.011	21.073	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	425	LEU	0	-0.022	-0.014	20.448	0.000	0.000	0.000	0.000	0.000	0.000
88	B	426	ASP	-1	-0.819	-0.877	21.220	-0.056	-0.056	0.000	0.000	0.000	0.000
89	B	427	LYS	1	0.825	0.902	13.213	0.164	0.164	0.000	0.000	0.000	0.000
90	B	428	LEU	0	0.019	0.005	15.867	-0.014	-0.014	0.000	0.000	0.000	0.000
91	B	429	LYS	1	0.845	0.921	16.508	0.009	0.009	0.000	0.000	0.000	0.000
92	B	430	LYS	1	0.827	0.899	17.031	0.085	0.085	0.000	0.000	0.000	0.000
93	B	431	ASP	-1	-0.808	-0.862	12.498	-0.186	-0.186	0.000	0.000	0.000	0.000
94	B	432	TYR	0	0.022	0.012	12.629	-0.026	-0.026	0.000	0.000	0.000	0.000
95	B	433	ILE	0	0.007	0.008	14.398	0.027	0.027	0.000	0.000	0.000	0.000
96	B	434	SER	0	-0.082	-0.057	11.583	-0.024	-0.024	0.000	0.000	0.000	0.000
97	B	435	PHE	0	0.022	0.013	8.001	-0.052	-0.052	0.000	0.000	0.000	0.000
98	B	436	PHE	0	0.013	-0.013	11.007	0.057	0.057	0.000	0.000	0.000	0.000
99	B	437	ILE	0	-0.033	-0.009	14.289	0.029	0.029	0.000	0.000	0.000	0.000
100	B	438	GLY	0	0.005	0.012	11.283	0.002	0.002	0.000	0.000	0.000	0.000
101	B	439	GLN	0	-0.051	-0.023	6.643	-0.313	-0.313	0.000	0.000	0.000	0.000
102	B	440	GLU	-1	-0.933	-0.963	10.657	0.149	0.149	0.000	0.000	0.000	0.000
103	B	441	LEU	0	-0.035	-0.014	11.448	0.039	0.039	0.000	0.000	0.000	0.000
104	B	442	ALA	0	-0.029	-0.027	15.271	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	443	SER	0	0.014	-0.006	17.971	-0.029	-0.029	0.000	0.000	0.000	0.000
106	B	444	LEU	0	0.050	0.005	20.630	0.010	0.010	0.000	0.000	0.000	0.000
107	B	445	ASN	0	0.059	0.030	21.992	0.006	0.006	0.000	0.000	0.000	0.000
108	B	446	HIS	0	-0.021	0.017	21.982	0.006	0.006	0.000	0.000	0.000	0.000
109	B	447	LEU	0	0.023	0.008	18.224	0.012	0.012	0.000	0.000	0.000	0.000
110	B	448	GLU	-1	-0.841	-0.922	22.837	0.006	0.006	0.000	0.000	0.000	0.000
111	B	449	TYR	0	-0.031	-0.011	25.722	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	450	PHE	0	0.003	-0.012	22.382	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	451	ILE	0	0.002	0.010	20.368	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	452	ALA	0	0.008	0.001	24.049	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	453	PRO	0	0.015	0.003	27.233	0.001	0.001	0.000	0.000	0.000	0.000
116	B	454	SER	0	-0.029	-0.005	29.094	0.000	0.000	0.000	0.000	0.000	0.000
117	B	455	VAL	0	-0.023	0.007	29.784	0.001	0.001	0.000	0.000	0.000	0.000
118	B	456	ASP	-1	-0.768	-0.884	31.659	0.025	0.025	0.000	0.000	0.000	0.000
119	B	457	ILE	0	0.018	0.006	29.001	0.003	0.003	0.000	0.000	0.000	0.000
120	B	458	GLN	0	-0.002	-0.008	28.853	0.006	0.006	0.000	0.000	0.000	0.000
121	B	459	GLU	-1	-0.723	-0.846	29.094	0.065	0.065	0.000	0.000	0.000	0.000
122	B	460	GLN	0	-0.044	-0.030	26.250	0.003	0.003	0.000	0.000	0.000	0.000
123	B	461	VAL	0	0.006	0.006	24.774	0.004	0.004	0.000	0.000	0.000	0.000
124	B	462	TYR	0	0.005	0.013	24.392	0.012	0.012	0.000	0.000	0.000	0.000
125	B	463	ARG	1	0.752	0.848	24.724	-0.037	-0.037	0.000	0.000	0.000	0.000
126	B	464	VAL	0	0.021	0.009	19.319	0.011	0.011	0.000	0.000	0.000	0.000
127	B	465	GLN	0	-0.024	-0.014	20.093	0.015	0.015	0.000	0.000	0.000	0.000
128	B	466	LYS	1	0.841	0.923	21.223	-0.073	-0.073	0.000	0.000	0.000	0.000
129	B	467	LEU	0	-0.048	-0.021	17.926	0.023	0.023	0.000	0.000	0.000	0.000
130	B	468	HIS	0	-0.028	-0.018	15.107	0.022	0.022	0.000	0.000	0.000	0.000
131	B	469	HIS	0	-0.015	-0.018	16.619	0.044	0.044	0.000	0.000	0.000	0.000
132	B	470	ILE	0	-0.004	0.000	16.897	0.035	0.035	0.000	0.000	0.000	0.000
133	B	471	LEU	0	0.002	0.005	10.327	0.063	0.063	0.000	0.000	0.000	0.000
134	B	472	GLU	-1	-0.829	-0.896	13.552	0.380	0.380	0.000	0.000	0.000	0.000
135	B	473	ILE	0	0.019	0.025	15.513	0.060	0.060	0.000	0.000	0.000	0.000
136	B	474	LEU	0	-0.009	-0.006	12.890	0.046	0.046	0.000	0.000	0.000	0.000
137	B	475	VAL	0	0.005	-0.014	9.688	0.129	0.129	0.000	0.000	0.000	0.000
138	B	476	SER	0	-0.036	-0.036	12.008	0.058	0.058	0.000	0.000	0.000	0.000
139	B	477	CYS	0	-0.045	-0.024	14.610	-0.058	-0.058	0.000	0.000	0.000	0.000
140	B	478	MET	0	-0.020	0.011	8.924	0.214	0.214	0.000	0.000	0.000	0.000
141	B	479	PRO	0	-0.072	-0.036	10.877	0.144	0.144	0.000	0.000	0.000	0.000
142	B	480	PHE	0	-0.011	0.003	12.667	-0.053	-0.053	0.000	0.000	0.000	0.000
143	B	481	ILE	0	0.025	0.016	14.092	-0.057	-0.057	0.000	0.000	0.000	0.000
144	B	482	LYS	1	0.911	0.958	8.274	-1.348	-1.348	0.000	0.000	0.000	0.000
145	B	483	SER	0	-0.006	-0.019	9.675	-0.018	-0.018	0.000	0.000	0.000	0.000
146	B	484	GLN	0	-0.036	-0.001	11.019	-0.186	-0.186	0.000	0.000	0.000	0.000
147	B	485	HIS	0	0.012	0.009	11.384	0.019	0.019	0.000	0.000	0.000	0.000
148	B	486	GLU	-1	-0.788	-0.909	13.568	0.322	0.322	0.000	0.000	0.000	0.000
149	B	487	LEU	0	-0.019	0.006	16.686	-0.028	-0.028	0.000	0.000	0.000	0.000
150	B	488	LEU	0	0.023	0.011	10.734	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	489	PHE	0	0.029	0.029	14.925	-0.035	-0.035	0.000	0.000	0.000	0.000
152	B	490	SER	0	-0.045	-0.042	16.854	-0.043	-0.043	0.000	0.000	0.000	0.000
153	B	491	LEU	0	-0.019	-0.015	16.362	-0.031	-0.031	0.000	0.000	0.000	0.000
154	B	492	THR	0	0.056	0.013	15.887	-0.014	-0.014	0.000	0.000	0.000	0.000
155	B	493	GLN	0	-0.051	-0.024	18.281	-0.053	-0.053	0.000	0.000	0.000	0.000
156	B	494	ILE	0	-0.069	-0.032	21.617	-0.027	-0.027	0.000	0.000	0.000	0.000
157	B	495	CYS	0	-0.030	-0.001	20.230	-0.013	-0.013	0.000	0.000	0.000	0.000
158	B	496	ILE	0	0.005	-0.001	19.414	-0.024	-0.024	0.000	0.000	0.000	0.000
159	B	497	LYS	1	0.907	0.946	23.047	-0.130	-0.130	0.000	0.000	0.000	0.000
160	B	498	TYR	0	-0.001	-0.012	25.688	-0.009	-0.009	0.000	0.000	0.000	0.000
161	B	499	TYR	0	0.079	0.025	22.324	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	500	LYS	1	0.837	0.930	25.678	-0.101	-0.101	0.000	0.000	0.000	0.000
163	B	501	GLN	0	-0.091	-0.047	28.313	-0.013	-0.013	0.000	0.000	0.000	0.000
164	B	502	ASN	0	-0.062	-0.031	29.334	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	503	PRO	0	0.006	0.006	29.398	0.001	0.001	0.000	0.000	0.000	0.000
166	B	504	LEU	0	-0.056	-0.047	23.313	0.009	0.009	0.000	0.000	0.000	0.000
167	B	505	ASP	-1	-0.873	-0.938	26.756	0.107	0.107	0.000	0.000	0.000	0.000
168	B	506	GLU	-1	-0.816	-0.867	29.532	0.099	0.099	0.000	0.000	0.000	0.000
169	B	507	GLN	0	-0.032	-0.012	29.019	0.018	0.018	0.000	0.000	0.000	0.000
170	B	508	HIS	0	-0.008	-0.008	26.372	-0.016	-0.016	0.000	0.000	0.000	0.000
171	B	509	ILE	0	-0.031	-0.012	27.101	0.013	0.013	0.000	0.000	0.000	0.000
172	B	510	PHE	0	0.034	0.021	23.560	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	511	GLN	0	-0.031	-0.020	25.435	0.006	0.006	0.000	0.000	0.000	0.000
174	B	512	LEU	0	0.017	0.004	18.773	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	513	PRO	0	-0.031	-0.016	23.451	0.005	0.005	0.000	0.000	0.000	0.000
176	B	514	VAL	0	0.057	0.036	20.982	0.014	0.014	0.000	0.000	0.000	0.000
177	B	515	ARG	1	0.965	0.983	23.244	-0.174	-0.174	0.000	0.000	0.000	0.000
178	B	516	PRO	0	0.053	0.007	23.668	0.017	0.017	0.000	0.000	0.000	0.000
179	B	517	THR	0	-0.008	-0.015	23.643	0.009	0.009	0.000	0.000	0.000	0.000
180	B	518	ALA	0	0.020	0.016	19.384	0.003	0.003	0.000	0.000	0.000	0.000
181	B	519	VAL	0	0.042	0.026	19.084	0.038	0.038	0.000	0.000	0.000	0.000
182	B	520	LYS	1	0.895	0.958	21.208	-0.168	-0.168	0.000	0.000	0.000	0.000
183	B	521	ASN	0	-0.007	-0.032	18.330	-0.038	-0.038	0.000	0.000	0.000	0.000
184	B	522	LEU	0	0.002	0.017	17.903	0.000	0.000	0.000	0.000	0.000	0.000
185	B	523	TYR	0	0.018	0.009	22.168	-0.013	-0.013	0.000	0.000	0.000	0.000
186	B	524	GLN	0	-0.033	-0.013	25.910	-0.017	-0.017	0.000	0.000	0.000	0.000
187	B	525	SER	0	-0.049	-0.025	26.781	-0.012	-0.012	0.000	0.000	0.000	0.000
188	B	526	GLU	-1	-0.843	-0.904	25.042	0.183	0.183	0.000	0.000	0.000	0.000
189	B	527	LYS	1	0.774	0.875	28.340	-0.146	-0.146	0.000	0.000	0.000	0.000
190	B	528	PRO	0	0.005	0.015	29.921	0.005	0.005	0.000	0.000	0.000	0.000
191	B	529	GLN	0	0.026	-0.004	28.583	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	530	LYS	1	0.858	0.928	31.882	-0.134	-0.134	0.000	0.000	0.000	0.000
193	B	531	TRP	0	0.020	0.026	33.687	0.005	0.005	0.000	0.000	0.000	0.000
194	B	532	ARG	1	0.878	0.924	36.268	-0.108	-0.108	0.000	0.000	0.000	0.000
195	B	533	VAL	0	0.026	0.029	38.819	0.002	0.002	0.000	0.000	0.000	0.000
196	B	534	GLU	-1	-0.821	-0.904	41.631	0.074	0.074	0.000	0.000	0.000	0.000
197	B	535	ILE	0	0.017	0.017	43.828	0.000	0.000	0.000	0.000	0.000	0.000
198	B	536	TYR	0	0.038	-0.006	43.570	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	537	SER	0	0.066	0.024	48.663	0.000	0.000	0.000	0.000	0.000	0.000
200	B	538	GLY	0	0.038	0.039	49.767	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	539	GLN	0	0.026	0.010	50.002	0.002	0.002	0.000	0.000	0.000	0.000
202	B	540	LYS	1	0.843	0.918	42.325	-0.074	-0.074	0.000	0.000	0.000	0.000
203	B	541	LYS	1	0.945	0.967	46.886	-0.054	-0.054	0.000	0.000	0.000	0.000
204	B	542	ILE	0	0.011	0.005	48.894	0.001	0.001	0.000	0.000	0.000	0.000
205	B	543	LYS	1	0.792	0.883	44.538	-0.069	-0.069	0.000	0.000	0.000	0.000
206	B	544	THR	0	0.033	0.026	48.459	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	545	VAL	0	-0.041	-0.019	42.656	0.002	0.002	0.000	0.000	0.000	0.000
208	B	546	TRP	0	0.045	0.021	41.618	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	547	GLN	0	0.064	0.036	38.306	0.004	0.004	0.000	0.000	0.000	0.000
210	B	548	LEU	0	0.037	0.049	38.553	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	549	SER	0	-0.029	-0.044	36.494	0.007	0.007	0.000	0.000	0.000	0.000
212	B	550	ASP	-1	-0.773	-0.853	32.564	0.131	0.131	0.000	0.000	0.000	0.000
213	B	551	SER	0	0.038	0.007	33.934	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	552	SER	0	0.031	0.004	36.353	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	553	PRO	0	-0.072	-0.034	37.457	0.006	0.006	0.000	0.000	0.000	0.000
216	B	554	ILE	0	-0.020	-0.008	38.968	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	555	ASP	-1	-0.881	-0.935	36.952	0.102	0.102	0.000	0.000	0.000	0.000
218	B	556	HIS	0	0.006	-0.001	39.923	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	557	LEU	0	-0.022	-0.003	43.361	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	558	ASN	0	0.012	0.007	44.345	0.004	0.004	0.000	0.000	0.000	0.000
221	B	559	PHE	0	0.022	-0.002	42.868	-0.003	-0.003	0.000	0.000	0.000	0.000
222	B	560	HIS	0	-0.055	-0.014	46.911	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	576	ARG	1	0.900	0.951	35.025	-0.105	-0.105	0.000	0.000	0.000	0.000
224	B	577	ILE	0	0.015	0.002	40.110	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	578	PHE	0	-0.002	-0.001	37.921	0.007	0.007	0.000	0.000	0.000	0.000
226	B	579	PHE	0	0.011	0.013	38.811	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	580	THR	0	-0.026	-0.031	41.071	0.002	0.002	0.000	0.000	0.000	0.000
228	B	581	ASN	0	0.006	0.002	41.604	0.000	0.000	0.000	0.000	0.000	0.000
229	B	582	MET	0	0.016	-0.003	44.501	0.001	0.001	0.000	0.000	0.000	0.000
230	B	583	VAL	0	-0.018	0.001	44.428	0.000	0.000	0.000	0.000	0.000	0.000
231	B	584	THR	0	0.047	0.026	47.425	0.000	0.000	0.000	0.000	0.000	0.000
232	B	585	CYS	0	-0.050	-0.014	50.931	0.000	0.000	0.000	0.000	0.000	0.000
233	B	586	SER	0	0.026	-0.003	53.104	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	587	GLN	0	-0.027	-0.011	56.334	0.000	0.000	0.000	0.000	0.000	0.000
235	B	588	VAL	0	0.016	0.007	57.713	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	589	HIS	0	-0.009	0.002	59.476	0.001	0.001	0.000	0.000	0.000	0.000
237	B	590	PHE	0	0.026	0.023	59.310	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:339:LEU)