FMO DATABASE

FMODB ID: 7GQQK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2666142.405566
FMO2-HF: Nuclear repulsion	2569100.422803
FMO2-HF: Total energy	-97041.982763
FMO2-MP2: Total energy	-97324.302863

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.
-2.813	-0.934	1.865	-1.48	-2.264	-0.009

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 : -0.044 / q_NPA : -0.030

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	0.979	0.989	2.555	-1.771	-0.087	1.865	-1.461	-2.088	-0.009
4	B	342	VAL	0	0.031	0.016	4.119	0.361	0.556	0.000	-0.019	-0.176	0.000
5	B	343	ARG	1	0.758	0.846	6.494	0.195	0.195	0.000	0.000	0.000	0.000
6	B	344	SER	0	0.021	-0.004	9.481	0.033	0.033	0.000	0.000	0.000	0.000
7	B	345	ASP	-1	-0.899	-0.918	11.250	-0.251	-0.251	0.000	0.000	0.000	0.000
8	B	346	LEU	0	-0.017	-0.013	13.548	0.044	0.044	0.000	0.000	0.000	0.000
9	B	347	ASP	-1	-0.734	-0.848	16.487	-0.135	-0.135	0.000	0.000	0.000	0.000
10	B	348	PHE	0	0.038	0.005	20.254	0.003	0.003	0.000	0.000	0.000	0.000
11	B	349	ALA	0	0.025	0.008	22.758	0.007	0.007	0.000	0.000	0.000	0.000
12	B	350	GLU	-1	-0.728	-0.857	17.804	-0.174	-0.174	0.000	0.000	0.000	0.000
13	B	351	GLN	0	-0.060	-0.037	17.619	0.009	0.009	0.000	0.000	0.000	0.000
14	B	352	LEU	0	-0.017	0.003	19.364	0.007	0.007	0.000	0.000	0.000	0.000
15	B	353	TRP	0	0.083	0.048	18.018	0.012	0.012	0.000	0.000	0.000	0.000
16	B	354	CYS	0	-0.076	-0.023	16.396	0.006	0.006	0.000	0.000	0.000	0.000
17	B	355	LYS	1	0.957	0.986	18.515	0.146	0.146	0.000	0.000	0.000	0.000
18	B	356	MET	0	-0.001	0.021	21.052	0.012	0.012	0.000	0.000	0.000	0.000
19	B	357	SER	0	-0.042	-0.041	19.680	0.009	0.009	0.000	0.000	0.000	0.000
20	B	358	SER	0	-0.050	-0.025	19.151	0.009	0.009	0.000	0.000	0.000	0.000
21	B	359	SER	0	-0.064	-0.044	21.244	0.004	0.004	0.000	0.000	0.000	0.000
22	B	360	VAL	0	-0.040	-0.012	24.839	0.004	0.004	0.000	0.000	0.000	0.000
23	B	361	ILE	0	0.022	0.018	27.353	0.006	0.006	0.000	0.000	0.000	0.000
24	B	362	SER	0	-0.050	-0.042	29.934	0.004	0.004	0.000	0.000	0.000	0.000
25	B	363	TYR	0	-0.001	-0.028	32.329	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	364	GLN	0	0.072	0.020	34.456	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	365	ASP	-1	-0.809	-0.877	30.578	-0.025	-0.025	0.000	0.000	0.000	0.000
28	B	366	LEU	0	0.041	0.032	29.012	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	367	VAL	0	0.009	0.012	31.974	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	368	LYS	1	0.887	0.954	33.989	0.023	0.023	0.000	0.000	0.000	0.000
31	B	369	CYS	0	-0.021	-0.019	29.282	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	370	PHE	0	0.030	-0.008	28.255	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	371	THR	0	-0.031	-0.031	32.542	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	372	LEU	0	-0.026	-0.011	32.455	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	373	ILE	0	0.004	0.002	28.355	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	374	ILE	0	0.026	0.011	32.187	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	375	GLN	0	0.023	0.012	35.242	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	376	SER	0	-0.050	-0.014	32.967	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	377	LEU	0	0.004	-0.011	31.570	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	378	GLN	0	-0.021	-0.023	35.314	0.000	0.000	0.000	0.000	0.000	0.000
41	B	379	ARG	1	0.786	0.895	36.996	0.053	0.053	0.000	0.000	0.000	0.000
42	B	380	GLY	0	0.023	0.013	36.897	0.000	0.000	0.000	0.000	0.000	0.000
43	B	381	ASP	-1	-0.865	-0.911	34.763	-0.063	-0.063	0.000	0.000	0.000	0.000
44	B	382	ILE	0	-0.070	-0.032	29.570	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	383	GLN	0	0.022	0.007	30.666	0.001	0.001	0.000	0.000	0.000	0.000
46	B	384	PRO	0	-0.035	0.001	26.761	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	385	TRP	0	0.025	0.009	18.971	0.011	0.011	0.000	0.000	0.000	0.000
48	B	386	LEU	0	0.002	-0.010	23.996	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	387	HIS	1	0.737	0.856	17.796	0.202	0.202	0.000	0.000	0.000	0.000
50	B	388	SER	0	0.000	-0.004	22.823	0.009	0.009	0.000	0.000	0.000	0.000
51	B	389	GLY	0	-0.013	-0.001	24.505	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	390	SER	0	0.009	-0.032	24.646	-0.005	-0.005	0.000	0.000	0.000	0.000
53	B	391	ASN	0	-0.030	-0.016	26.867	0.000	0.000	0.000	0.000	0.000	0.000
54	B	392	SER	0	0.032	0.028	26.859	0.005	0.005	0.000	0.000	0.000	0.000
55	B	393	LEU	0	0.034	-0.002	29.335	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	394	LEU	0	0.008	0.000	26.934	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	395	SER	0	0.017	-0.007	27.875	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	396	LYS	1	0.863	0.938	29.767	0.030	0.030	0.000	0.000	0.000	0.000
59	B	397	LEU	0	-0.029	-0.027	33.322	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	398	ILE	0	0.030	0.022	28.310	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	399	HIS	0	0.000	-0.007	29.276	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	400	GLN	0	-0.025	-0.033	33.857	0.000	0.000	0.000	0.000	0.000	0.000
63	B	401	SER	0	-0.037	-0.007	34.486	0.001	0.001	0.000	0.000	0.000	0.000
64	B	402	TYR	0	-0.015	-0.001	31.793	0.000	0.000	0.000	0.000	0.000	0.000
65	B	403	HIS	0	-0.033	-0.019	33.849	0.004	0.004	0.000	0.000	0.000	0.000
66	B	404	GLY	0	-0.017	-0.003	38.101	0.003	0.003	0.000	0.000	0.000	0.000
67	B	405	THR	0	0.023	0.006	40.647	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	406	MET	0	-0.075	-0.019	35.586	0.001	0.001	0.000	0.000	0.000	0.000
69	B	407	ASP	-1	-0.803	-0.879	39.603	-0.030	-0.030	0.000	0.000	0.000	0.000
70	B	408	THR	0	-0.046	-0.027	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	409	VAL	0	-0.025	-0.015	36.560	0.002	0.002	0.000	0.000	0.000	0.000
72	B	410	SER	0	0.016	0.010	39.933	0.002	0.002	0.000	0.000	0.000	0.000
73	B	411	LEU	0	-0.025	0.001	35.119	0.001	0.001	0.000	0.000	0.000	0.000
74	B	412	SER	0	0.041	0.018	38.563	0.001	0.001	0.000	0.000	0.000	0.000
75	B	413	GLY	0	0.054	0.018	39.408	0.000	0.000	0.000	0.000	0.000	0.000
76	B	414	THR	0	0.044	0.011	35.907	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	415	ILE	0	0.043	0.033	34.860	0.000	0.000	0.000	0.000	0.000	0.000
78	B	416	PRO	0	0.024	0.016	33.379	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	417	VAL	0	0.011	0.002	30.815	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	418	GLN	0	-0.049	-0.025	30.015	0.001	0.001	0.000	0.000	0.000	0.000
81	B	419	MET	0	-0.008	0.002	29.731	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	420	LEU	0	0.008	0.004	24.484	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	421	LEU	0	0.000	-0.007	25.389	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	422	GLU	-1	-0.819	-0.899	25.330	-0.027	-0.027	0.000	0.000	0.000	0.000
85	B	423	ILE	0	-0.009	-0.010	23.035	-0.004	-0.004	0.000	0.000	0.000	0.000
86	B	424	GLY	0	0.037	0.008	21.149	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	425	LEU	0	-0.017	-0.007	20.424	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	426	ASP	-1	-0.814	-0.874	21.020	-0.064	-0.064	0.000	0.000	0.000	0.000
89	B	427	LYS	1	0.833	0.913	13.235	0.178	0.178	0.000	0.000	0.000	0.000
90	B	428	LEU	0	0.015	-0.005	15.785	-0.018	-0.018	0.000	0.000	0.000	0.000
91	B	429	LYS	1	0.876	0.946	16.477	0.019	0.019	0.000	0.000	0.000	0.000
92	B	430	LYS	1	0.850	0.915	16.885	0.099	0.099	0.000	0.000	0.000	0.000
93	B	431	ASP	-1	-0.797	-0.861	12.363	-0.212	-0.212	0.000	0.000	0.000	0.000
94	B	432	TYR	0	0.027	0.017	12.516	-0.030	-0.030	0.000	0.000	0.000	0.000
95	B	433	ILE	0	0.009	0.007	14.432	0.022	0.022	0.000	0.000	0.000	0.000
96	B	434	SER	0	-0.076	-0.039	11.870	-0.025	-0.025	0.000	0.000	0.000	0.000
97	B	435	PHE	0	0.019	0.011	8.257	-0.042	-0.042	0.000	0.000	0.000	0.000
98	B	436	PHE	0	0.023	-0.010	11.223	0.050	0.050	0.000	0.000	0.000	0.000
99	B	437	ILE	0	-0.023	-0.015	14.403	0.022	0.022	0.000	0.000	0.000	0.000
100	B	438	GLY	0	0.001	0.019	11.681	0.009	0.009	0.000	0.000	0.000	0.000
101	B	439	GLN	0	-0.039	-0.020	7.250	-0.250	-0.250	0.000	0.000	0.000	0.000
102	B	440	GLU	-1	-0.953	-0.966	11.192	0.100	0.100	0.000	0.000	0.000	0.000
103	B	441	LEU	0	-0.044	-0.024	11.994	0.044	0.044	0.000	0.000	0.000	0.000
104	B	442	ALA	0	-0.021	-0.025	15.847	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	443	SER	0	0.010	-0.004	18.393	-0.030	-0.030	0.000	0.000	0.000	0.000
106	B	444	LEU	0	0.072	0.005	20.995	0.009	0.009	0.000	0.000	0.000	0.000
107	B	445	ASN	0	0.022	0.016	22.036	0.005	0.005	0.000	0.000	0.000	0.000
108	B	446	HIS	0	0.007	0.022	22.364	0.004	0.004	0.000	0.000	0.000	0.000
109	B	447	LEU	0	0.010	0.003	18.195	0.010	0.010	0.000	0.000	0.000	0.000
110	B	448	GLU	-1	-0.872	-0.930	22.820	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	449	TYR	0	-0.003	0.000	25.862	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	450	PHE	0	-0.023	-0.021	22.452	0.000	0.000	0.000	0.000	0.000	0.000
113	B	451	ILE	0	-0.004	0.000	20.228	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	452	ALA	0	-0.008	0.006	24.165	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	453	PRO	0	0.019	0.003	27.896	0.002	0.002	0.000	0.000	0.000	0.000
116	B	454	SER	0	-0.034	-0.011	29.550	0.001	0.001	0.000	0.000	0.000	0.000
117	B	455	VAL	0	-0.007	0.006	30.011	0.001	0.001	0.000	0.000	0.000	0.000
118	B	456	ASP	-1	-0.790	-0.895	31.960	0.019	0.019	0.000	0.000	0.000	0.000
119	B	457	ILE	0	0.025	-0.005	29.218	0.003	0.003	0.000	0.000	0.000	0.000
120	B	458	GLN	0	0.014	-0.001	29.092	0.005	0.005	0.000	0.000	0.000	0.000
121	B	459	GLU	-1	-0.749	-0.840	29.460	0.057	0.057	0.000	0.000	0.000	0.000
122	B	460	GLN	0	-0.054	-0.041	26.418	0.001	0.001	0.000	0.000	0.000	0.000
123	B	461	VAL	0	-0.005	-0.001	24.882	0.004	0.004	0.000	0.000	0.000	0.000
124	B	462	TYR	0	0.031	0.028	24.435	0.013	0.013	0.000	0.000	0.000	0.000
125	B	463	ARG	1	0.774	0.855	24.967	-0.030	-0.030	0.000	0.000	0.000	0.000
126	B	464	VAL	0	0.015	0.007	19.344	0.011	0.011	0.000	0.000	0.000	0.000
127	B	465	GLN	0	-0.012	-0.008	20.235	0.012	0.012	0.000	0.000	0.000	0.000
128	B	466	LYS	1	0.861	0.942	21.484	-0.067	-0.067	0.000	0.000	0.000	0.000
129	B	467	LEU	0	-0.033	-0.011	18.014	0.022	0.022	0.000	0.000	0.000	0.000
130	B	468	HIS	0	-0.036	-0.027	15.111	0.020	0.020	0.000	0.000	0.000	0.000
131	B	469	HIS	0	-0.025	-0.018	17.047	0.040	0.040	0.000	0.000	0.000	0.000
132	B	470	ILE	0	0.018	0.005	17.047	0.033	0.033	0.000	0.000	0.000	0.000
133	B	471	LEU	0	-0.021	-0.004	10.610	0.059	0.059	0.000	0.000	0.000	0.000
134	B	472	GLU	-1	-0.826	-0.903	13.706	0.374	0.374	0.000	0.000	0.000	0.000
135	B	473	ILE	0	0.008	0.029	15.752	0.060	0.060	0.000	0.000	0.000	0.000
136	B	474	LEU	0	-0.003	-0.013	12.824	0.056	0.056	0.000	0.000	0.000	0.000
137	B	475	VAL	0	-0.024	-0.020	9.944	0.134	0.134	0.000	0.000	0.000	0.000
138	B	476	SER	0	-0.027	-0.030	12.230	0.065	0.065	0.000	0.000	0.000	0.000
139	B	477	CYS	0	-0.040	-0.017	15.153	-0.037	-0.037	0.000	0.000	0.000	0.000
140	B	478	MET	0	-0.014	0.005	8.890	0.230	0.230	0.000	0.000	0.000	0.000
141	B	479	PRO	0	-0.092	-0.046	11.992	0.079	0.079	0.000	0.000	0.000	0.000
142	B	480	PHE	0	-0.017	-0.012	12.896	-0.064	-0.064	0.000	0.000	0.000	0.000
143	B	481	ILE	0	-0.010	0.006	14.237	-0.078	-0.078	0.000	0.000	0.000	0.000
144	B	482	LYS	1	0.974	0.988	7.869	-1.637	-1.637	0.000	0.000	0.000	0.000
145	B	483	SER	0	-0.021	-0.025	10.177	-0.031	-0.031	0.000	0.000	0.000	0.000
146	B	484	GLN	0	-0.013	0.010	11.442	-0.197	-0.197	0.000	0.000	0.000	0.000
147	B	485	HIS	0	0.022	0.015	11.940	0.032	0.032	0.000	0.000	0.000	0.000
148	B	486	GLU	-1	-0.786	-0.912	14.033	0.306	0.306	0.000	0.000	0.000	0.000
149	B	487	LEU	0	-0.038	-0.001	16.814	-0.025	-0.025	0.000	0.000	0.000	0.000
150	B	488	LEU	0	0.027	0.006	11.050	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	489	PHE	0	0.019	0.022	15.292	-0.040	-0.040	0.000	0.000	0.000	0.000
152	B	490	SER	0	-0.043	-0.042	17.372	-0.042	-0.042	0.000	0.000	0.000	0.000
153	B	491	LEU	0	-0.006	0.008	16.764	-0.030	-0.030	0.000	0.000	0.000	0.000
154	B	492	THR	0	0.073	0.023	16.421	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	493	GLN	0	-0.049	-0.023	18.781	-0.049	-0.049	0.000	0.000	0.000	0.000
156	B	494	ILE	0	-0.074	-0.043	22.157	-0.023	-0.023	0.000	0.000	0.000	0.000
157	B	495	CYS	0	-0.036	-0.005	20.548	-0.010	-0.010	0.000	0.000	0.000	0.000
158	B	496	ILE	0	0.019	0.010	19.953	-0.022	-0.022	0.000	0.000	0.000	0.000
159	B	497	LYS	1	0.895	0.939	23.480	-0.120	-0.120	0.000	0.000	0.000	0.000
160	B	498	TYR	0	0.004	-0.020	25.877	-0.007	-0.007	0.000	0.000	0.000	0.000
161	B	499	TYR	0	0.084	0.025	22.522	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	500	LYS	1	0.846	0.948	26.278	-0.088	-0.088	0.000	0.000	0.000	0.000
163	B	501	GLN	0	-0.071	-0.031	28.681	-0.013	-0.013	0.000	0.000	0.000	0.000
164	B	502	ASN	0	-0.057	-0.026	29.665	-0.007	-0.007	0.000	0.000	0.000	0.000
165	B	503	PRO	0	-0.024	-0.007	29.408	0.002	0.002	0.000	0.000	0.000	0.000
166	B	504	LEU	0	-0.035	-0.041	23.756	0.007	0.007	0.000	0.000	0.000	0.000
167	B	505	ASP	-1	-0.921	-0.960	27.320	0.103	0.103	0.000	0.000	0.000	0.000
168	B	506	GLU	-1	-0.837	-0.878	29.884	0.099	0.099	0.000	0.000	0.000	0.000
169	B	507	GLN	0	-0.029	-0.013	29.137	0.018	0.018	0.000	0.000	0.000	0.000
170	B	508	HIS	0	0.004	-0.002	26.693	-0.017	-0.017	0.000	0.000	0.000	0.000
171	B	509	ILE	0	-0.030	-0.008	27.216	0.015	0.015	0.000	0.000	0.000	0.000
172	B	510	PHE	0	0.023	0.021	23.703	-0.007	-0.007	0.000	0.000	0.000	0.000
173	B	511	GLN	0	-0.024	-0.024	25.597	0.010	0.010	0.000	0.000	0.000	0.000
174	B	512	LEU	0	0.020	0.006	19.183	-0.009	-0.009	0.000	0.000	0.000	0.000
175	B	513	PRO	0	-0.041	-0.019	23.817	0.006	0.006	0.000	0.000	0.000	0.000
176	B	514	VAL	0	0.063	0.035	21.051	0.014	0.014	0.000	0.000	0.000	0.000
177	B	515	ARG	1	0.961	0.978	23.299	-0.175	-0.175	0.000	0.000	0.000	0.000
178	B	516	PRO	0	0.074	0.012	23.601	0.019	0.019	0.000	0.000	0.000	0.000
179	B	517	THR	0	0.012	-0.002	23.896	0.011	0.011	0.000	0.000	0.000	0.000
180	B	518	ALA	0	-0.006	0.003	19.550	0.006	0.006	0.000	0.000	0.000	0.000
181	B	519	VAL	0	0.037	0.021	19.296	0.038	0.038	0.000	0.000	0.000	0.000
182	B	520	LYS	1	0.929	0.981	21.393	-0.187	-0.187	0.000	0.000	0.000	0.000
183	B	521	ASN	0	-0.015	-0.028	18.779	-0.040	-0.040	0.000	0.000	0.000	0.000
184	B	522	LEU	0	0.000	0.013	18.098	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	523	TYR	0	0.026	0.003	22.145	-0.014	-0.014	0.000	0.000	0.000	0.000
186	B	524	GLN	0	-0.041	-0.011	25.929	-0.015	-0.015	0.000	0.000	0.000	0.000
187	B	525	SER	0	-0.039	-0.007	26.887	-0.012	-0.012	0.000	0.000	0.000	0.000
188	B	526	GLU	-1	-0.906	-0.947	25.045	0.205	0.205	0.000	0.000	0.000	0.000
189	B	527	LYS	1	0.816	0.899	28.279	-0.149	-0.149	0.000	0.000	0.000	0.000
190	B	528	PRO	0	-0.005	0.003	30.430	0.007	0.007	0.000	0.000	0.000	0.000
191	B	529	GLN	0	0.019	-0.001	28.861	0.000	0.000	0.000	0.000	0.000	0.000
192	B	530	LYS	1	0.925	0.946	32.216	-0.145	-0.145	0.000	0.000	0.000	0.000
193	B	531	TRP	0	0.001	0.018	34.116	0.004	0.004	0.000	0.000	0.000	0.000
194	B	532	ARG	1	0.893	0.934	36.727	-0.115	-0.115	0.000	0.000	0.000	0.000
195	B	533	VAL	0	0.016	0.025	39.136	0.002	0.002	0.000	0.000	0.000	0.000
196	B	534	GLU	-1	-0.826	-0.913	41.911	0.077	0.077	0.000	0.000	0.000	0.000
197	B	535	ILE	0	-0.005	-0.001	43.846	0.000	0.000	0.000	0.000	0.000	0.000
198	B	536	TYR	0	0.054	0.010	43.598	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	537	SER	0	0.057	0.018	48.760	0.000	0.000	0.000	0.000	0.000	0.000
200	B	538	GLY	0	0.032	0.039	49.786	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	539	GLN	0	0.039	0.005	50.164	0.002	0.002	0.000	0.000	0.000	0.000
202	B	540	LYS	1	0.852	0.937	42.498	-0.076	-0.076	0.000	0.000	0.000	0.000
203	B	541	LYS	1	0.935	0.958	46.996	-0.054	-0.054	0.000	0.000	0.000	0.000
204	B	542	ILE	0	-0.012	0.000	49.026	0.001	0.001	0.000	0.000	0.000	0.000
205	B	543	LYS	1	0.823	0.895	44.479	-0.072	-0.072	0.000	0.000	0.000	0.000
206	B	544	THR	0	0.026	0.022	48.513	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	545	VAL	0	-0.042	-0.027	42.734	0.002	0.002	0.000	0.000	0.000	0.000
208	B	546	TRP	0	0.061	0.034	41.730	0.000	0.000	0.000	0.000	0.000	0.000
209	B	547	GLN	0	0.032	0.012	38.588	0.004	0.004	0.000	0.000	0.000	0.000
210	B	548	LEU	0	-0.004	0.013	38.782	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	549	SER	0	0.006	-0.008	36.645	0.008	0.008	0.000	0.000	0.000	0.000
212	B	550	ASP	-1	-0.839	-0.907	32.989	0.141	0.141	0.000	0.000	0.000	0.000
213	B	551	SER	0	-0.001	-0.004	34.457	0.001	0.001	0.000	0.000	0.000	0.000
214	B	552	SER	0	0.031	0.003	37.083	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	553	PRO	0	-0.073	-0.031	37.911	0.004	0.004	0.000	0.000	0.000	0.000
216	B	554	ILE	0	-0.039	-0.016	38.989	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	555	ASP	-1	-0.865	-0.928	37.274	0.105	0.105	0.000	0.000	0.000	0.000
218	B	556	HIS	0	-0.008	-0.006	40.296	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	557	LEU	0	-0.031	-0.009	43.466	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	558	ASN	0	0.019	0.011	44.049	0.004	0.004	0.000	0.000	0.000	0.000
221	B	559	PHE	0	-0.008	-0.031	43.361	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	560	HIS	0	-0.014	0.020	46.630	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	576	ARG	1	0.979	0.996	34.760	-0.115	-0.115	0.000	0.000	0.000	0.000
224	B	577	ILE	0	0.000	-0.006	40.293	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	578	PHE	0	-0.019	-0.014	38.426	0.007	0.007	0.000	0.000	0.000	0.000
226	B	579	PHE	0	0.016	0.026	39.413	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	580	THR	0	0.011	0.004	41.328	0.002	0.002	0.000	0.000	0.000	0.000
228	B	581	ASN	0	0.004	-0.001	41.905	0.001	0.001	0.000	0.000	0.000	0.000
229	B	582	MET	0	0.008	-0.012	44.942	0.001	0.001	0.000	0.000	0.000	0.000
230	B	583	VAL	0	-0.015	0.010	44.823	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	584	THR	0	0.052	0.026	47.909	0.000	0.000	0.000	0.000	0.000	0.000
232	B	585	CYS	0	-0.065	-0.026	51.318	0.000	0.000	0.000	0.000	0.000	0.000
233	B	586	SER	0	0.034	0.011	53.257	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	587	GLN	0	-0.019	-0.005	56.359	0.000	0.000	0.000	0.000	0.000	0.000
235	B	588	VAL	0	0.022	0.009	57.893	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	589	HIS	0	-0.006	0.003	59.912	0.000	0.000	0.000	0.000	0.000	0.000
237	B	590	PHE	0	0.022	0.019	59.515	-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)