FMO DATABASE

FMODB ID: MVKYZ

Calculation Name: 5TUB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TUB

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1U7

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	335
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5734471.854682
FMO2-HF: Nuclear repulsion	5591069.898988
FMO2-HF: Total energy	-143401.955694
FMO2-MP2: Total energy	-143808.503159

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(A:317:PHE)

Summations of interaction energy for fragment #1(A:317:PHE)

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.
-11.201	-10.766	16.538	-6.605	-10.369	0.023

Interaction energy analysis for fragmet #1(A:317:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.016

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	A	319	VAL	0	-0.077	-0.043	2.840	-1.470	1.486	0.349	-1.185	-2.120	0.001
4	A	320	ILE	0	-0.027	-0.021	2.523	-0.623	0.578	0.440	-0.363	-1.279	-0.003
5	A	321	THR	0	-0.002	0.014	5.347	0.353	0.456	-0.001	-0.006	-0.096	0.000
6	A	322	ARG	1	0.916	0.965	7.791	0.751	0.751	0.000	0.000	0.000	0.000
7	A	323	ILE	0	-0.057	-0.012	7.793	0.037	0.037	0.000	0.000	0.000	0.000
8	A	324	ASP	-1	-0.875	-0.946	10.029	-0.095	-0.095	0.000	0.000	0.000	0.000
9	A	325	LEU	0	-0.050	-0.018	10.373	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	326	GLY	0	0.020	0.015	14.200	0.034	0.034	0.000	0.000	0.000	0.000
11	A	327	ILE	0	0.015	-0.004	17.828	0.021	0.021	0.000	0.000	0.000	0.000
12	A	328	ARG	1	0.846	0.938	16.840	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	329	PRO	0	-0.079	-0.035	20.235	0.006	0.006	0.000	0.000	0.000	0.000
14	A	330	GLU	-1	-0.887	-0.947	23.357	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	331	ILE	0	-0.060	-0.025	23.062	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	332	GLN	0	0.016	0.012	26.638	0.007	0.007	0.000	0.000	0.000	0.000
17	A	333	ARG	1	0.937	0.971	26.681	0.032	0.032	0.000	0.000	0.000	0.000
18	A	334	GLY	0	-0.034	-0.022	30.481	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	335	GLU	-1	-0.881	-0.949	33.690	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	336	PRO	0	-0.045	-0.002	35.548	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	337	VAL	0	-0.027	-0.019	35.473	0.001	0.001	0.000	0.000	0.000	0.000
22	A	338	SER	0	0.078	0.031	38.100	0.001	0.001	0.000	0.000	0.000	0.000
23	A	339	ILE	0	0.058	-0.004	41.765	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	340	GLU	-1	-0.962	-0.945	44.124	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	341	ARG	1	0.956	0.981	37.988	0.038	0.038	0.000	0.000	0.000	0.000
26	A	342	TRP	0	0.020	-0.007	36.618	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	343	SER	0	-0.030	-0.042	41.264	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	344	GLN	0	-0.030	-0.011	42.712	0.000	0.000	0.000	0.000	0.000	0.000
29	A	345	CYS	0	-0.037	-0.011	38.924	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	346	MET	0	-0.083	-0.013	40.725	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	347	ASP	-1	-0.845	-0.932	42.821	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	348	ALA	0	-0.025	-0.018	45.283	0.001	0.001	0.000	0.000	0.000	0.000
33	A	349	GLU	-1	-0.959	-0.974	46.537	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	350	GLY	0	-0.015	-0.020	45.354	0.000	0.000	0.000	0.000	0.000	0.000
35	A	351	LYS	1	0.998	1.009	41.727	0.043	0.043	0.000	0.000	0.000	0.000
36	A	352	VAL	0	-0.014	0.018	36.452	0.002	0.002	0.000	0.000	0.000	0.000
37	A	353	LEU	0	-0.030	-0.011	38.932	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	354	ASP	-1	-0.844	-0.936	34.601	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	355	PRO	0	0.022	0.000	32.862	0.000	0.000	0.000	0.000	0.000	0.000
40	A	356	GLU	-1	-0.846	-0.932	28.131	-0.091	-0.091	0.000	0.000	0.000	0.000
41	A	357	ASN	0	-0.060	-0.020	30.506	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	358	VAL	0	-0.022	-0.016	32.873	0.002	0.002	0.000	0.000	0.000	0.000
43	A	359	LYS	1	0.950	0.984	27.129	0.088	0.088	0.000	0.000	0.000	0.000
44	A	360	LYS	1	0.981	0.983	28.193	0.079	0.079	0.000	0.000	0.000	0.000
45	A	361	LEU	0	-0.076	-0.034	29.827	0.003	0.003	0.000	0.000	0.000	0.000
46	A	362	ILE	0	0.000	-0.002	30.371	0.003	0.003	0.000	0.000	0.000	0.000
47	A	363	PHE	0	-0.039	0.001	23.406	0.004	0.004	0.000	0.000	0.000	0.000
48	A	364	ARG	1	0.945	0.967	28.168	0.066	0.066	0.000	0.000	0.000	0.000
49	A	365	GLY	0	0.051	0.041	29.650	0.004	0.004	0.000	0.000	0.000	0.000
50	A	366	GLY	0	0.017	0.002	31.888	0.005	0.005	0.000	0.000	0.000	0.000
51	A	367	LEU	0	-0.043	-0.022	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	368	CYS	0	-0.039	-0.002	35.783	0.004	0.004	0.000	0.000	0.000	0.000
53	A	369	HIS	0	0.099	0.021	39.120	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	370	ALA	0	0.008	0.011	40.144	0.000	0.000	0.000	0.000	0.000	0.000
55	A	371	VAL	0	0.013	-0.009	39.729	0.000	0.000	0.000	0.000	0.000	0.000
56	A	372	ARG	1	0.846	0.940	34.789	0.016	0.016	0.000	0.000	0.000	0.000
57	A	373	LYS	1	0.900	0.954	37.633	0.016	0.016	0.000	0.000	0.000	0.000
58	A	374	LEU	0	-0.062	-0.031	39.555	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	375	THR	0	0.018	-0.027	35.737	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	376	TRP	0	0.041	0.016	33.158	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	377	LYS	1	0.921	0.970	33.849	0.025	0.025	0.000	0.000	0.000	0.000
62	A	378	PHE	0	-0.021	-0.006	34.481	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	379	LEU	0	-0.040	-0.010	29.450	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	380	LEU	0	-0.002	0.002	29.302	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	381	ASN	0	-0.029	-0.016	28.102	0.001	0.001	0.000	0.000	0.000	0.000
66	A	382	TYR	0	-0.070	-0.023	32.401	0.000	0.000	0.000	0.000	0.000	0.000
67	A	383	PHE	0	-0.083	-0.060	35.793	0.003	0.003	0.000	0.000	0.000	0.000
68	A	384	PRO	0	0.071	0.036	34.950	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	385	TRP	0	0.061	0.028	30.953	0.004	0.004	0.000	0.000	0.000	0.000
70	A	386	ASP	-1	-0.895	-0.937	35.803	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	387	SER	0	-0.048	-0.036	38.054	0.004	0.004	0.000	0.000	0.000	0.000
72	A	388	SER	0	0.023	0.008	40.650	0.001	0.001	0.000	0.000	0.000	0.000
73	A	389	LYS	1	0.973	0.968	44.100	0.026	0.026	0.000	0.000	0.000	0.000
74	A	390	GLU	-1	-0.873	-0.944	46.359	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	391	ASP	-1	-0.820	-0.902	43.073	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	392	ARG	1	0.833	0.890	41.380	0.038	0.038	0.000	0.000	0.000	0.000
77	A	393	ARG	1	0.867	0.949	44.082	0.027	0.027	0.000	0.000	0.000	0.000
78	A	394	LEU	0	-0.014	-0.009	46.661	0.001	0.001	0.000	0.000	0.000	0.000
79	A	395	LEU	0	-0.037	-0.009	39.219	0.000	0.000	0.000	0.000	0.000	0.000
80	A	396	ILE	0	0.057	0.012	43.340	0.000	0.000	0.000	0.000	0.000	0.000
81	A	397	LYS	1	0.949	1.008	44.549	0.025	0.025	0.000	0.000	0.000	0.000
82	A	398	ARG	1	0.964	0.989	39.003	0.041	0.041	0.000	0.000	0.000	0.000
83	A	399	LYS	1	0.917	0.959	36.977	0.043	0.043	0.000	0.000	0.000	0.000
84	A	400	THR	0	0.006	-0.012	42.599	0.001	0.001	0.000	0.000	0.000	0.000
85	A	401	ASP	-1	-0.907	-0.952	45.383	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	402	GLU	-1	-1.014	-1.007	39.966	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	403	TYR	0	-0.010	-0.027	40.748	0.000	0.000	0.000	0.000	0.000	0.000
88	A	404	PHE	0	0.034	-0.005	42.964	0.001	0.001	0.000	0.000	0.000	0.000
89	A	405	ARG	1	0.919	0.970	41.468	0.030	0.030	0.000	0.000	0.000	0.000
90	A	406	MET	0	-0.004	-0.008	38.584	0.001	0.001	0.000	0.000	0.000	0.000
91	A	407	LYS	1	0.824	0.909	43.149	0.015	0.015	0.000	0.000	0.000	0.000
92	A	408	LEU	0	-0.014	-0.007	44.480	0.002	0.002	0.000	0.000	0.000	0.000
93	A	409	GLN	0	-0.029	-0.006	42.322	0.001	0.001	0.000	0.000	0.000	0.000
94	A	410	TRP	0	0.045	0.021	42.278	0.002	0.002	0.000	0.000	0.000	0.000
95	A	411	LYS	1	0.881	0.949	44.612	0.010	0.010	0.000	0.000	0.000	0.000
96	A	412	SER	0	-0.080	-0.047	47.711	0.001	0.001	0.000	0.000	0.000	0.000
97	A	413	VAL	0	-0.028	0.004	45.487	0.000	0.000	0.000	0.000	0.000	0.000
98	A	414	SER	0	0.011	0.001	48.872	0.001	0.001	0.000	0.000	0.000	0.000
99	A	415	GLU	-1	-0.849	-0.937	50.028	0.000	0.000	0.000	0.000	0.000	0.000
100	A	416	GLU	-1	-0.974	-1.001	50.735	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	417	GLN	0	-0.015	-0.019	48.366	0.001	0.001	0.000	0.000	0.000	0.000
102	A	418	GLU	-1	-0.837	-0.911	45.171	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	419	LYS	1	0.893	0.949	45.612	0.000	0.000	0.000	0.000	0.000	0.000
104	A	420	ARG	1	0.892	0.946	46.412	0.005	0.005	0.000	0.000	0.000	0.000
105	A	421	ASN	0	-0.004	0.014	41.239	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	422	THR	0	0.065	0.015	40.476	0.000	0.000	0.000	0.000	0.000	0.000
107	A	423	ARG	1	1.044	1.031	32.316	0.021	0.021	0.000	0.000	0.000	0.000
108	A	424	LEU	0	0.013	0.017	37.813	0.000	0.000	0.000	0.000	0.000	0.000
109	A	425	LYS	1	0.963	0.982	40.102	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	426	ASP	-1	-0.904	-0.961	37.093	0.004	0.004	0.000	0.000	0.000	0.000
111	A	427	TYR	0	-0.027	-0.003	32.970	0.003	0.003	0.000	0.000	0.000	0.000
112	A	428	LYS	1	0.914	0.951	37.235	0.004	0.004	0.000	0.000	0.000	0.000
113	A	429	SER	0	-0.037	-0.011	39.474	0.002	0.002	0.000	0.000	0.000	0.000
114	A	430	LEU	0	-0.022	-0.016	33.146	0.002	0.002	0.000	0.000	0.000	0.000
115	A	431	ILE	0	0.008	0.013	36.848	0.002	0.002	0.000	0.000	0.000	0.000
116	A	432	GLU	-1	-0.912	-0.954	38.134	0.004	0.004	0.000	0.000	0.000	0.000
117	A	433	LYS	1	0.863	0.939	35.262	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	434	ASP	-1	-0.792	-0.892	33.634	0.014	0.014	0.000	0.000	0.000	0.000
119	A	435	VAL	0	0.005	0.021	37.118	0.000	0.000	0.000	0.000	0.000	0.000
120	A	436	ASN	0	-0.029	-0.006	39.589	0.000	0.000	0.000	0.000	0.000	0.000
121	A	437	ARG	1	0.853	0.946	35.253	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	438	THR	0	0.036	-0.018	36.246	0.000	0.000	0.000	0.000	0.000	0.000
123	A	439	ASP	-1	-0.811	-0.908	36.401	0.007	0.007	0.000	0.000	0.000	0.000
124	A	440	ARG	1	0.888	0.925	39.023	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	441	THR	0	0.016	0.016	40.525	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	442	ASN	0	-0.011	0.007	39.571	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	443	PRO	0	0.069	0.009	42.420	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	444	PHE	0	-0.047	0.000	42.479	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	445	TYR	0	-0.013	-0.030	38.613	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	446	GLU	-1	-0.930	-0.934	44.157	0.008	0.008	0.000	0.000	0.000	0.000
131	A	447	GLY	0	-0.021	-0.032	46.812	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	448	HIS	0	-0.068	-0.030	49.949	0.001	0.001	0.000	0.000	0.000	0.000
133	A	449	GLU	-1	-0.899	-0.947	51.010	0.000	0.000	0.000	0.000	0.000	0.000
134	A	450	ASN	0	-0.048	-0.031	46.288	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	451	PRO	0	0.083	0.024	47.846	0.000	0.000	0.000	0.000	0.000	0.000
136	A	452	GLY	0	0.056	0.021	44.513	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	453	LEU	0	-0.010	-0.014	42.080	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	454	ILE	0	0.018	0.021	43.340	0.000	0.000	0.000	0.000	0.000	0.000
139	A	455	LEU	0	-0.015	0.002	43.150	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	456	LEU	0	-0.008	-0.004	37.707	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	457	HIS	0	-0.008	-0.003	39.393	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	458	ASP	-1	-0.846	-0.938	40.921	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	459	ILE	0	-0.036	-0.012	37.310	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	460	LEU	0	0.000	-0.003	34.553	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	461	MET	0	0.022	0.014	37.066	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	462	THR	0	-0.049	-0.030	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	463	TYR	0	-0.002	0.003	29.789	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	464	CYS	0	-0.016	0.007	35.234	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	465	MET	0	-0.070	-0.026	36.354	0.000	0.000	0.000	0.000	0.000	0.000
150	A	466	TYR	0	-0.066	-0.027	32.037	0.000	0.000	0.000	0.000	0.000	0.000
151	A	467	ASP	-1	-0.797	-0.884	29.644	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	468	PHE	0	-0.024	-0.022	33.309	0.004	0.004	0.000	0.000	0.000	0.000
153	A	469	ASP	-1	-0.952	-0.973	29.712	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	470	LEU	0	-0.090	-0.029	26.629	0.002	0.002	0.000	0.000	0.000	0.000
155	A	471	GLY	0	0.006	-0.009	29.834	0.005	0.005	0.000	0.000	0.000	0.000
156	A	472	TYR	0	-0.057	-0.078	32.217	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	473	ILE	0	0.009	0.003	26.566	0.003	0.003	0.000	0.000	0.000	0.000
158	A	474	GLN	0	-0.047	-0.048	29.916	0.001	0.001	0.000	0.000	0.000	0.000
159	A	475	GLY	0	0.015	0.020	28.610	0.002	0.002	0.000	0.000	0.000	0.000
160	A	476	MET	0	0.030	0.028	28.685	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	477	SER	0	0.034	0.013	30.430	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	478	ASP	-1	-0.895	-0.955	30.582	0.012	0.012	0.000	0.000	0.000	0.000
163	A	479	LEU	0	-0.006	-0.005	26.385	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	480	LEU	0	0.003	0.012	30.631	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	481	SER	0	-0.031	-0.003	33.963	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	482	PRO	0	0.003	0.005	32.154	0.000	0.000	0.000	0.000	0.000	0.000
167	A	483	ILE	0	0.022	0.019	31.154	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	484	LEU	0	-0.002	-0.007	35.355	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	485	TYR	0	-0.025	-0.002	38.211	0.000	0.000	0.000	0.000	0.000	0.000
170	A	486	VAL	0	-0.015	0.006	36.251	0.000	0.000	0.000	0.000	0.000	0.000
171	A	487	MET	0	-0.046	-0.029	36.650	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	488	GLU	-1	-0.934	-0.958	40.482	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	489	ASN	0	-0.023	-0.027	42.578	0.002	0.002	0.000	0.000	0.000	0.000
174	A	490	GLU	-1	-0.751	-0.829	42.030	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	491	VAL	0	0.005	-0.001	41.456	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	492	ASP	-1	-0.842	-0.938	40.229	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	493	ALA	0	0.008	0.004	37.739	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	494	PHE	0	0.036	0.016	36.397	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	495	TRP	0	0.021	-0.009	35.588	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	496	CYS	0	-0.056	-0.004	33.739	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	497	PHE	0	0.030	0.010	31.405	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	498	VAL	0	-0.005	0.002	30.881	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	499	ALA	0	0.024	0.018	29.630	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	500	PHE	0	-0.042	-0.019	25.556	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	501	ILE	0	0.021	0.002	26.189	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	502	GLU	-1	-0.940	-0.980	25.297	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	503	GLN	0	-0.064	-0.032	22.534	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	504	MET	0	-0.032	-0.013	21.022	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	505	HIS	1	0.821	0.920	21.681	0.068	0.068	0.000	0.000	0.000	0.000
190	A	506	CYS	0	0.009	-0.002	18.572	0.001	0.001	0.000	0.000	0.000	0.000
191	A	507	ASN	0	-0.039	-0.020	18.743	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	508	PHE	0	0.009	-0.020	20.539	0.014	0.014	0.000	0.000	0.000	0.000
193	A	509	GLU	-1	-0.901	-0.939	21.729	-0.080	-0.080	0.000	0.000	0.000	0.000
194	A	510	GLU	-1	-0.940	-0.978	23.157	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	511	GLN	0	-0.060	-0.029	20.595	0.013	0.013	0.000	0.000	0.000	0.000
196	A	512	MET	0	0.017	0.014	19.920	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	513	GLN	0	0.001	-0.006	14.727	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	514	GLY	0	0.032	-0.002	14.717	0.000	0.000	0.000	0.000	0.000	0.000
199	A	515	MET	0	0.055	0.036	15.802	0.007	0.007	0.000	0.000	0.000	0.000
200	A	516	LYS	1	0.965	0.979	13.338	0.027	0.027	0.000	0.000	0.000	0.000
201	A	517	THR	0	-0.014	0.008	10.593	0.022	0.022	0.000	0.000	0.000	0.000
202	A	518	GLU	-1	-0.762	-0.884	10.678	-0.094	-0.094	0.000	0.000	0.000	0.000
203	A	519	LEU	0	-0.011	0.002	12.199	0.029	0.029	0.000	0.000	0.000	0.000
204	A	520	SER	0	-0.030	-0.013	7.402	0.112	0.112	0.000	0.000	0.000	0.000
205	A	521	GLN	0	-0.014	-0.018	7.585	0.227	0.227	0.000	0.000	0.000	0.000
206	A	522	LEU	0	0.013	0.006	8.598	0.058	0.058	0.000	0.000	0.000	0.000
207	A	523	SER	0	0.052	0.027	8.285	0.182	0.182	0.000	0.000	0.000	0.000
208	A	524	THR	0	-0.042	-0.022	3.664	-0.081	0.475	0.032	-0.120	-0.467	0.001
209	A	525	LEU	0	-0.036	-0.021	5.968	-0.107	-0.107	0.000	0.000	0.000	0.000
210	A	526	LEU	0	0.014	-0.005	8.411	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	527	LYS	1	0.902	0.968	1.538	-11.884	-15.958	12.450	-3.689	-4.687	0.021
212	A	528	LEU	0	-0.043	-0.019	5.851	-0.293	-0.293	0.000	0.000	0.000	0.000
213	A	529	LEU	0	-0.058	-0.017	6.796	-0.080	-0.080	0.000	0.000	0.000	0.000
214	A	530	ASP	-1	-0.853	-0.935	10.567	0.224	0.224	0.000	0.000	0.000	0.000
215	A	531	LEU	0	0.044	0.027	5.975	0.105	0.105	0.000	0.000	0.000	0.000
216	A	532	GLY	0	0.013	0.004	8.939	0.183	0.183	0.000	0.000	0.000	0.000
217	A	533	PHE	0	0.026	-0.008	12.061	0.039	0.039	0.000	0.000	0.000	0.000
218	A	534	TRP	0	-0.005	-0.007	6.131	0.442	0.442	0.000	0.000	0.000	0.000
219	A	535	ASN	0	0.043	0.000	9.034	0.263	0.263	0.000	0.000	0.000	0.000
220	A	536	TYR	0	-0.010	0.021	10.852	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	537	LEU	0	-0.020	-0.018	12.413	-0.060	-0.060	0.000	0.000	0.000	0.000
222	A	538	GLU	-1	-0.924	-0.969	9.433	1.109	1.109	0.000	0.000	0.000	0.000
223	A	539	SER	0	-0.082	-0.023	12.809	-0.076	-0.076	0.000	0.000	0.000	0.000
224	A	540	GLN	0	-0.046	-0.038	15.823	-0.054	-0.054	0.000	0.000	0.000	0.000
225	A	541	GLU	-1	-0.961	-0.968	15.465	0.408	0.408	0.000	0.000	0.000	0.000
226	A	542	SER	0	-0.093	-0.060	15.947	-0.069	-0.069	0.000	0.000	0.000	0.000
227	A	543	GLY	0	0.045	0.037	11.862	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	544	TYR	0	-0.036	-0.021	9.930	0.011	0.011	0.000	0.000	0.000	0.000
229	A	545	LEU	0	0.018	0.013	12.047	-0.044	-0.044	0.000	0.000	0.000	0.000
230	A	546	TYR	0	0.020	-0.007	15.419	-0.062	-0.062	0.000	0.000	0.000	0.000
231	A	547	PHE	0	0.021	0.002	16.040	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	548	CYS	0	-0.019	0.003	17.286	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	549	PHE	0	0.026	0.015	18.839	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	550	ARG	1	0.856	0.902	20.298	-0.082	-0.082	0.000	0.000	0.000	0.000
235	A	551	TRP	0	-0.002	0.000	19.331	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	552	LEU	0	0.041	0.024	15.801	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	553	LEU	0	0.009	0.012	20.281	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	554	ILE	0	-0.019	-0.012	22.531	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	555	ARG	1	0.896	0.946	19.172	0.049	0.049	0.000	0.000	0.000	0.000
240	A	556	PHE	0	0.023	-0.018	19.754	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	557	LYS	1	0.876	0.969	25.387	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	558	ARG	1	0.826	0.911	28.369	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	559	GLU	-1	-0.828	-0.917	25.350	0.061	0.061	0.000	0.000	0.000	0.000
244	A	560	PHE	0	0.026	0.014	25.801	0.001	0.001	0.000	0.000	0.000	0.000
245	A	561	ASN	0	0.069	0.044	31.005	0.000	0.000	0.000	0.000	0.000	0.000
246	A	562	PHE	0	-0.006	0.004	33.480	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	563	GLN	0	0.001	-0.026	34.655	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	564	ASP	-1	-0.844	-0.920	31.574	0.004	0.004	0.000	0.000	0.000	0.000
249	A	565	THR	0	-0.040	-0.031	29.447	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	566	LEU	0	-0.051	-0.019	30.113	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	567	ARG	1	0.910	0.981	30.447	0.015	0.015	0.000	0.000	0.000	0.000
252	A	568	LEU	0	0.014	0.007	24.682	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	569	TRP	0	-0.017	-0.032	26.364	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	570	GLU	-1	-0.762	-0.866	27.464	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	571	VAL	0	0.003	0.003	25.039	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	572	MET	0	-0.022	0.010	22.110	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	573	TRP	0	0.006	0.001	23.789	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	574	THR	0	-0.088	-0.057	25.816	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	575	GLY	0	-0.031	-0.014	22.152	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	576	LEU	0	-0.047	0.007	21.777	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	577	PRO	0	-0.025	-0.021	19.616	0.008	0.008	0.000	0.000	0.000	0.000
262	A	578	CYS	0	-0.063	-0.027	15.206	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	579	GLN	0	0.010	0.014	14.670	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	580	ASN	0	0.003	-0.001	12.600	0.041	0.041	0.000	0.000	0.000	0.000
265	A	581	PHE	0	0.061	0.018	15.147	0.005	0.005	0.000	0.000	0.000	0.000
266	A	582	HIS	0	0.040	0.006	16.552	0.020	0.020	0.000	0.000	0.000	0.000
267	A	583	LEU	0	0.030	0.009	11.512	0.026	0.026	0.000	0.000	0.000	0.000
268	A	584	LEU	0	0.018	0.003	13.266	0.036	0.036	0.000	0.000	0.000	0.000
269	A	585	ILE	0	0.011	0.017	16.026	0.020	0.020	0.000	0.000	0.000	0.000
270	A	586	CYS	0	-0.039	0.003	16.165	0.015	0.015	0.000	0.000	0.000	0.000
271	A	587	CYS	0	-0.031	-0.015	13.658	0.035	0.035	0.000	0.000	0.000	0.000
272	A	588	ALA	0	-0.033	-0.017	16.323	0.010	0.010	0.000	0.000	0.000	0.000
273	A	589	ILE	0	-0.036	-0.016	19.576	0.004	0.004	0.000	0.000	0.000	0.000
274	A	590	LEU	0	0.014	-0.004	15.699	0.009	0.009	0.000	0.000	0.000	0.000
275	A	591	ASP	-1	-0.875	-0.937	17.654	0.085	0.085	0.000	0.000	0.000	0.000
276	A	592	SER	0	-0.029	-0.035	18.607	0.002	0.002	0.000	0.000	0.000	0.000
277	A	593	GLU	-1	-0.814	-0.889	21.002	0.099	0.099	0.000	0.000	0.000	0.000
278	A	594	LYS	1	0.873	0.958	15.200	-0.136	-0.136	0.000	0.000	0.000	0.000
279	A	595	GLN	0	0.028	0.008	18.717	0.015	0.015	0.000	0.000	0.000	0.000
280	A	596	LYS	1	0.978	0.989	21.097	-0.082	-0.082	0.000	0.000	0.000	0.000
281	A	597	ILE	0	-0.017	-0.001	19.157	0.001	0.001	0.000	0.000	0.000	0.000
282	A	598	MET	0	-0.052	-0.018	16.264	0.029	0.029	0.000	0.000	0.000	0.000
283	A	599	GLU	-1	-0.974	-0.982	20.054	0.128	0.128	0.000	0.000	0.000	0.000
284	A	600	ASN	0	-0.047	-0.025	23.495	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	601	HIS	0	-0.035	-0.006	21.442	0.003	0.003	0.000	0.000	0.000	0.000
286	A	602	TYR	0	-0.038	-0.015	22.111	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	603	GLY	0	0.132	0.078	20.939	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	604	PHE	0	0.013	-0.008	19.400	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	605	ASN	0	-0.012	-0.015	21.728	-0.017	-0.017	0.000	0.000	0.000	0.000
290	A	606	GLU	-1	-0.877	-0.945	24.958	0.151	0.151	0.000	0.000	0.000	0.000
291	A	607	ILE	0	-0.013	0.002	18.670	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	608	LEU	0	-0.007	-0.002	22.820	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	609	LYS	1	0.871	0.943	24.349	-0.108	-0.108	0.000	0.000	0.000	0.000
294	A	610	HIS	0	-0.036	-0.042	23.458	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	611	ILE	0	0.021	0.009	20.243	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	612	ASN	0	-0.011	-0.010	24.847	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	613	GLU	-1	-0.975	-0.977	28.070	0.076	0.076	0.000	0.000	0.000	0.000
298	A	614	LEU	0	-0.007	-0.004	23.933	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	615	SER	0	-0.005	0.007	28.301	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	616	LEU	0	-0.077	-0.045	30.268	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	617	LYS	1	0.884	0.951	30.613	-0.050	-0.050	0.000	0.000	0.000	0.000
302	A	618	LEU	0	-0.012	0.005	25.944	0.001	0.001	0.000	0.000	0.000	0.000
303	A	619	ASP	-1	-0.791	-0.892	29.313	0.003	0.003	0.000	0.000	0.000	0.000
304	A	620	VAL	0	-0.010	-0.008	28.383	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	621	GLU	-1	-0.881	-0.970	27.476	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	622	GLU	-1	-0.895	-0.933	27.201	0.016	0.016	0.000	0.000	0.000	0.000
307	A	623	VAL	0	-0.047	-0.019	22.804	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	624	LEU	0	-0.031	-0.036	23.024	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	625	CYS	0	-0.025	0.002	23.918	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	626	LYS	1	0.925	0.964	20.842	-0.055	-0.055	0.000	0.000	0.000	0.000
311	A	627	ALA	0	0.004	0.012	18.961	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	628	GLU	-1	-0.889	-0.960	18.721	-0.086	-0.086	0.000	0.000	0.000	0.000
313	A	629	ALA	0	-0.004	-0.009	20.091	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	630	ILE	0	-0.010	-0.008	14.313	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	631	TYR	0	0.064	0.021	15.311	-0.037	-0.037	0.000	0.000	0.000	0.000
316	A	632	CYS	0	-0.050	-0.021	16.308	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	633	GLN	0	-0.048	-0.036	15.318	0.000	0.000	0.000	0.000	0.000	0.000
318	A	634	MET	0	0.005	0.004	9.874	-0.040	-0.040	0.000	0.000	0.000	0.000
319	A	635	MET	0	-0.013	0.007	13.604	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	636	LYS	1	0.865	0.938	15.634	0.119	0.119	0.000	0.000	0.000	0.000
321	A	637	CYS	0	-0.056	-0.012	11.907	0.015	0.015	0.000	0.000	0.000	0.000
322	A	638	LYS	1	0.927	0.958	13.753	0.158	0.158	0.000	0.000	0.000	0.000
323	A	639	ASP	-1	-0.903	-0.932	11.454	-0.379	-0.379	0.000	0.000	0.000	0.000
324	A	640	LEU	0	0.020	0.000	8.315	-0.048	-0.048	0.000	0.000	0.000	0.000
325	A	641	PRO	0	-0.025	-0.004	3.807	-0.183	0.033	0.001	-0.028	-0.189	0.000
326	A	642	GLN	0	0.018	-0.006	5.920	0.063	0.063	0.000	0.000	0.000	0.000
327	A	643	ALA	0	0.003	0.003	2.274	-0.199	-1.025	3.268	-1.103	-1.340	0.003
328	A	644	VAL	0	0.031	0.014	3.996	-0.011	0.292	-0.001	-0.111	-0.191	0.000
329	A	645	GLY	0	0.009	-0.004	6.286	0.182	0.182	0.000	0.000	0.000	0.000
330	A	646	GLU	-1	-0.920	-0.970	7.665	-0.651	-0.651	0.000	0.000	0.000	0.000
331	A	647	ILE	0	-0.049	-0.008	6.089	0.109	0.109	0.000	0.000	0.000	0.000
332	A	648	LEU	0	-0.028	-0.020	9.652	0.090	0.090	0.000	0.000	0.000	0.000
333	A	649	GLY	0	0.081	0.044	11.971	0.048	0.048	0.000	0.000	0.000	0.000
334	A	650	LEU	0	-0.044	-0.019	12.638	0.030	0.030	0.000	0.000	0.000	0.000
335	A	651	LYS	1	0.937	0.978	10.761	0.380	0.380	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:317:PHE)