FMO DATABASE

FMODB ID: 2JZQR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5752271.333404
FMO2-HF: Nuclear repulsion	5608866.624092
FMO2-HF: Total energy	-143404.709312
FMO2-MP2: Total energy	-143811.492718

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.
-18.925	-19.019	14.539	-6.632	-7.815	0.04

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 : 0.037 / q_NPA : 0.011

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	-0.023	0.010	3.154	-0.718	2.022	0.049	-1.190	-1.599	0.000
4	A	320	ILE	0	-0.003	-0.007	3.184	-0.011	0.955	0.055	-0.208	-0.814	0.000
5	A	321	THR	0	-0.061	-0.041	5.746	0.513	0.513	0.000	0.000	0.000	0.000
6	A	322	ARG	1	0.770	0.865	8.613	0.662	0.662	0.000	0.000	0.000	0.000
7	A	323	ILE	0	-0.044	-0.007	7.784	0.052	0.052	0.000	0.000	0.000	0.000
8	A	324	ASP	-1	-0.838	-0.934	10.401	0.027	0.027	0.000	0.000	0.000	0.000
9	A	325	LEU	0	0.002	-0.009	10.921	0.019	0.019	0.000	0.000	0.000	0.000
10	A	326	GLY	0	-0.009	0.006	14.507	0.020	0.020	0.000	0.000	0.000	0.000
11	A	327	ILE	0	-0.023	-0.003	18.088	0.008	0.008	0.000	0.000	0.000	0.000
12	A	328	ARG	1	0.842	0.905	16.178	-0.200	-0.200	0.000	0.000	0.000	0.000
13	A	329	PRO	0	-0.073	-0.025	20.263	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	330	GLU	-1	-0.881	-0.944	23.561	0.071	0.071	0.000	0.000	0.000	0.000
15	A	331	ILE	0	-0.066	-0.045	24.088	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	332	GLN	0	0.013	0.014	27.410	0.002	0.002	0.000	0.000	0.000	0.000
17	A	333	ARG	1	0.791	0.861	26.879	-0.086	-0.086	0.000	0.000	0.000	0.000
18	A	334	GLY	0	-0.016	-0.019	30.868	0.000	0.000	0.000	0.000	0.000	0.000
19	A	335	GLU	-1	-0.883	-0.943	34.086	0.044	0.044	0.000	0.000	0.000	0.000
20	A	336	PRO	0	-0.063	-0.009	36.891	0.000	0.000	0.000	0.000	0.000	0.000
21	A	337	VAL	0	-0.008	-0.010	36.680	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	338	SER	0	0.088	0.037	39.314	0.000	0.000	0.000	0.000	0.000	0.000
23	A	339	ILE	0	0.048	-0.006	43.074	0.000	0.000	0.000	0.000	0.000	0.000
24	A	340	GLU	-1	-0.945	-0.944	45.478	0.025	0.025	0.000	0.000	0.000	0.000
25	A	341	ARG	1	0.942	0.962	39.036	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	342	TRP	0	0.049	0.005	38.348	0.000	0.000	0.000	0.000	0.000	0.000
27	A	343	SER	0	-0.016	-0.027	42.447	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	344	GLN	0	-0.032	-0.006	43.956	0.000	0.000	0.000	0.000	0.000	0.000
29	A	345	CYS	0	-0.075	-0.027	39.973	0.000	0.000	0.000	0.000	0.000	0.000
30	A	346	MET	0	-0.078	-0.019	41.584	0.000	0.000	0.000	0.000	0.000	0.000
31	A	347	ASP	-1	-0.783	-0.899	44.140	0.016	0.016	0.000	0.000	0.000	0.000
32	A	348	ALA	0	-0.020	-0.002	46.424	0.000	0.000	0.000	0.000	0.000	0.000
33	A	349	GLU	-1	-0.876	-0.920	47.143	0.014	0.014	0.000	0.000	0.000	0.000
34	A	350	GLY	0	-0.009	-0.024	46.411	0.000	0.000	0.000	0.000	0.000	0.000
35	A	351	LYS	1	0.862	0.935	42.522	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	352	VAL	0	-0.018	0.001	37.393	0.000	0.000	0.000	0.000	0.000	0.000
37	A	353	LEU	0	-0.028	-0.011	39.970	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	354	ASP	-1	-0.819	-0.920	35.644	0.028	0.028	0.000	0.000	0.000	0.000
39	A	355	PRO	0	0.026	0.001	33.741	0.003	0.003	0.000	0.000	0.000	0.000
40	A	356	GLU	-1	-0.785	-0.866	29.500	0.044	0.044	0.000	0.000	0.000	0.000
41	A	357	ASN	0	-0.104	-0.045	31.651	0.006	0.006	0.000	0.000	0.000	0.000
42	A	358	VAL	0	0.023	0.005	34.190	0.002	0.002	0.000	0.000	0.000	0.000
43	A	359	LYS	1	0.857	0.915	28.758	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	360	LYS	1	0.953	0.972	29.665	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	361	LEU	0	-0.037	-0.016	30.901	0.002	0.002	0.000	0.000	0.000	0.000
46	A	362	ILE	0	-0.001	-0.001	31.506	0.002	0.002	0.000	0.000	0.000	0.000
47	A	363	PHE	0	-0.037	-0.003	24.548	0.002	0.002	0.000	0.000	0.000	0.000
48	A	364	ARG	1	0.855	0.924	27.115	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	365	GLY	0	0.057	0.036	30.988	0.002	0.002	0.000	0.000	0.000	0.000
50	A	366	GLY	0	0.028	0.022	32.994	0.000	0.000	0.000	0.000	0.000	0.000
51	A	367	LEU	0	-0.081	-0.043	34.024	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	368	CYS	0	-0.049	-0.008	37.517	0.001	0.001	0.000	0.000	0.000	0.000
53	A	369	HIS	0	0.088	0.024	40.427	0.002	0.002	0.000	0.000	0.000	0.000
54	A	370	ALA	0	0.002	0.006	41.409	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	371	VAL	0	0.022	0.003	40.296	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	372	ARG	1	0.812	0.898	36.382	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	373	LYS	1	0.820	0.891	38.543	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	374	LEU	0	-0.047	-0.016	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	375	THR	0	0.023	-0.018	36.540	0.001	0.001	0.000	0.000	0.000	0.000
60	A	376	TRP	0	0.016	0.002	33.049	0.000	0.000	0.000	0.000	0.000	0.000
61	A	377	LYS	1	0.837	0.929	34.611	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	378	PHE	0	-0.017	-0.001	35.435	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	379	LEU	0	-0.026	-0.011	30.663	0.000	0.000	0.000	0.000	0.000	0.000
64	A	380	LEU	0	-0.005	0.012	29.796	0.002	0.002	0.000	0.000	0.000	0.000
65	A	381	ASN	0	-0.041	-0.027	28.973	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	382	TYR	0	-0.058	-0.044	33.137	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	383	PHE	0	-0.058	-0.042	36.265	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	384	PRO	0	0.059	0.028	36.011	0.002	0.002	0.000	0.000	0.000	0.000
69	A	385	TRP	0	0.029	0.014	32.076	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	386	ASP	-1	-0.872	-0.939	36.997	0.020	0.020	0.000	0.000	0.000	0.000
71	A	387	SER	0	-0.017	-0.010	39.055	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	388	SER	0	0.018	-0.019	41.711	0.001	0.001	0.000	0.000	0.000	0.000
73	A	389	LYS	1	0.971	0.968	44.956	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	390	GLU	-1	-0.802	-0.860	47.266	0.014	0.014	0.000	0.000	0.000	0.000
75	A	391	ASP	-1	-0.817	-0.871	43.819	0.015	0.015	0.000	0.000	0.000	0.000
76	A	392	ARG	1	0.805	0.870	41.739	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	393	ARG	1	0.790	0.866	44.635	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	394	LEU	0	-0.025	-0.016	47.022	0.000	0.000	0.000	0.000	0.000	0.000
79	A	395	LEU	0	-0.019	0.001	39.538	0.000	0.000	0.000	0.000	0.000	0.000
80	A	396	ILE	0	0.052	0.021	43.701	0.000	0.000	0.000	0.000	0.000	0.000
81	A	397	LYS	1	0.834	0.922	44.906	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	398	ARG	1	0.868	0.912	40.104	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	399	LYS	1	0.848	0.913	37.059	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	400	THR	0	0.002	-0.001	42.738	0.001	0.001	0.000	0.000	0.000	0.000
85	A	401	ASP	-1	-0.839	-0.911	45.522	0.013	0.013	0.000	0.000	0.000	0.000
86	A	402	GLU	-1	-0.864	-0.900	39.848	0.016	0.016	0.000	0.000	0.000	0.000
87	A	403	TYR	0	-0.008	-0.024	40.148	0.000	0.000	0.000	0.000	0.000	0.000
88	A	404	PHE	0	0.033	-0.005	42.765	0.000	0.000	0.000	0.000	0.000	0.000
89	A	405	ARG	1	0.914	0.976	41.282	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	406	MET	0	-0.001	0.001	38.510	0.000	0.000	0.000	0.000	0.000	0.000
91	A	407	LYS	1	0.796	0.894	42.756	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	408	LEU	0	0.000	-0.002	44.322	0.000	0.000	0.000	0.000	0.000	0.000
93	A	409	GLN	0	-0.035	-0.016	42.476	0.000	0.000	0.000	0.000	0.000	0.000
94	A	410	TRP	0	0.035	0.024	42.268	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	411	LYS	1	0.792	0.887	44.643	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	412	SER	0	-0.044	-0.035	47.526	0.000	0.000	0.000	0.000	0.000	0.000
97	A	413	VAL	0	-0.057	-0.017	45.204	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	414	SER	0	0.028	0.011	48.623	0.000	0.000	0.000	0.000	0.000	0.000
99	A	415	GLU	-1	-0.822	-0.913	50.090	0.013	0.013	0.000	0.000	0.000	0.000
100	A	416	GLU	-1	-0.848	-0.921	50.608	0.009	0.009	0.000	0.000	0.000	0.000
101	A	417	GLN	0	-0.004	0.011	47.500	0.000	0.000	0.000	0.000	0.000	0.000
102	A	418	GLU	-1	-0.788	-0.898	45.030	0.017	0.017	0.000	0.000	0.000	0.000
103	A	419	LYS	1	0.815	0.893	45.314	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	420	ARG	1	0.806	0.890	46.311	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	421	ASN	0	-0.007	0.007	40.729	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	422	THR	0	0.043	0.023	39.609	0.001	0.001	0.000	0.000	0.000	0.000
107	A	423	ARG	1	0.935	0.970	31.285	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	424	LEU	0	0.007	0.013	37.369	0.002	0.002	0.000	0.000	0.000	0.000
109	A	425	LYS	1	0.895	0.942	39.583	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	426	ASP	-1	-0.900	-0.950	36.558	0.019	0.019	0.000	0.000	0.000	0.000
111	A	427	TYR	0	-0.012	-0.022	32.770	0.002	0.002	0.000	0.000	0.000	0.000
112	A	428	LYS	1	0.852	0.913	36.703	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	429	SER	0	-0.054	-0.021	38.628	0.001	0.001	0.000	0.000	0.000	0.000
114	A	430	LEU	0	-0.025	-0.023	32.853	0.002	0.002	0.000	0.000	0.000	0.000
115	A	431	ILE	0	0.009	0.013	36.389	0.003	0.003	0.000	0.000	0.000	0.000
116	A	432	GLU	-1	-0.865	-0.932	37.882	0.024	0.024	0.000	0.000	0.000	0.000
117	A	433	LYS	1	0.852	0.927	34.023	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	434	ASP	-1	-0.713	-0.810	33.331	0.046	0.046	0.000	0.000	0.000	0.000
119	A	435	VAL	0	0.007	0.018	36.816	0.002	0.002	0.000	0.000	0.000	0.000
120	A	436	ASN	0	-0.055	-0.038	39.399	0.000	0.000	0.000	0.000	0.000	0.000
121	A	437	ARG	1	0.818	0.905	33.111	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	438	THR	0	0.013	-0.001	35.837	0.004	0.004	0.000	0.000	0.000	0.000
123	A	439	ASP	-1	-0.751	-0.848	35.736	0.052	0.052	0.000	0.000	0.000	0.000
124	A	440	ARG	1	0.876	0.930	38.431	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	441	THR	0	0.002	0.009	40.107	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	442	ASN	0	-0.008	0.015	39.273	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	443	PRO	0	0.064	0.016	42.353	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	444	PHE	0	-0.045	-0.011	42.602	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	445	TYR	0	-0.052	-0.032	39.051	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	446	GLU	-1	-0.914	-0.935	43.837	0.034	0.034	0.000	0.000	0.000	0.000
131	A	447	GLY	0	0.021	0.001	46.345	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	448	HIS	0	-0.065	-0.038	49.458	0.001	0.001	0.000	0.000	0.000	0.000
133	A	449	GLU	-1	-0.899	-0.945	50.416	0.021	0.021	0.000	0.000	0.000	0.000
134	A	450	ASN	0	-0.038	-0.037	45.830	0.000	0.000	0.000	0.000	0.000	0.000
135	A	451	PRO	0	0.062	0.013	47.310	0.000	0.000	0.000	0.000	0.000	0.000
136	A	452	GLY	0	0.059	0.037	44.267	0.000	0.000	0.000	0.000	0.000	0.000
137	A	453	LEU	0	-0.014	-0.015	42.184	0.001	0.001	0.000	0.000	0.000	0.000
138	A	454	ILE	0	-0.001	0.008	43.284	0.000	0.000	0.000	0.000	0.000	0.000
139	A	455	LEU	0	-0.018	-0.010	43.017	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	456	LEU	0	-0.002	-0.001	37.558	0.000	0.000	0.000	0.000	0.000	0.000
141	A	457	HIS	0	-0.002	-0.017	39.403	0.000	0.000	0.000	0.000	0.000	0.000
142	A	458	ASP	-1	-0.761	-0.868	40.842	0.021	0.021	0.000	0.000	0.000	0.000
143	A	459	ILE	0	-0.002	0.019	37.176	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	460	LEU	0	-0.010	0.000	34.332	0.000	0.000	0.000	0.000	0.000	0.000
145	A	461	MET	0	0.042	0.026	36.955	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	462	THR	0	-0.047	-0.029	39.494	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	463	TYR	0	-0.067	-0.049	29.820	0.000	0.000	0.000	0.000	0.000	0.000
148	A	464	CYS	0	-0.034	-0.018	35.140	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	465	MET	0	-0.074	-0.033	36.351	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	466	TYR	0	-0.110	-0.076	31.832	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	467	ASP	-1	-0.767	-0.846	29.724	0.021	0.021	0.000	0.000	0.000	0.000
152	A	468	PHE	0	0.019	0.011	32.836	0.001	0.001	0.000	0.000	0.000	0.000
153	A	469	ASP	-1	-0.877	-0.918	29.654	0.009	0.009	0.000	0.000	0.000	0.000
154	A	470	LEU	0	-0.057	-0.002	25.907	0.000	0.000	0.000	0.000	0.000	0.000
155	A	471	GLY	0	-0.017	-0.028	29.594	0.001	0.001	0.000	0.000	0.000	0.000
156	A	472	TYR	0	-0.049	-0.070	32.046	0.003	0.003	0.000	0.000	0.000	0.000
157	A	473	ILE	0	-0.001	0.006	26.334	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	474	GLN	0	-0.006	-0.033	29.797	0.001	0.001	0.000	0.000	0.000	0.000
159	A	475	GLY	0	0.010	0.016	28.569	0.004	0.004	0.000	0.000	0.000	0.000
160	A	476	MET	0	0.039	0.038	28.836	0.002	0.002	0.000	0.000	0.000	0.000
161	A	477	SER	0	0.021	-0.007	30.717	0.000	0.000	0.000	0.000	0.000	0.000
162	A	478	ASP	-1	-0.821	-0.888	30.321	0.062	0.062	0.000	0.000	0.000	0.000
163	A	479	LEU	0	0.020	0.014	26.472	0.002	0.002	0.000	0.000	0.000	0.000
164	A	480	LEU	0	-0.007	0.013	30.779	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	481	SER	0	-0.046	-0.035	34.087	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	482	PRO	0	0.014	0.000	32.496	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	483	ILE	0	0.026	0.022	31.416	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	484	LEU	0	-0.014	-0.016	35.706	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	485	TYR	0	-0.010	0.002	38.579	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	486	VAL	0	-0.010	0.009	36.817	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	487	MET	0	-0.016	-0.010	37.182	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	488	GLU	-1	-0.879	-0.916	41.274	0.028	0.028	0.000	0.000	0.000	0.000
173	A	489	ASN	0	-0.022	-0.028	43.167	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	490	GLU	-1	-0.724	-0.821	42.408	0.024	0.024	0.000	0.000	0.000	0.000
175	A	491	VAL	0	0.012	0.006	41.266	0.001	0.001	0.000	0.000	0.000	0.000
176	A	492	ASP	-1	-0.780	-0.872	40.263	0.027	0.027	0.000	0.000	0.000	0.000
177	A	493	ALA	0	0.019	0.012	38.138	0.002	0.002	0.000	0.000	0.000	0.000
178	A	494	PHE	0	0.060	0.013	36.569	0.002	0.002	0.000	0.000	0.000	0.000
179	A	495	TRP	0	0.024	-0.003	35.553	0.001	0.001	0.000	0.000	0.000	0.000
180	A	496	CYS	0	-0.039	-0.006	34.168	0.001	0.001	0.000	0.000	0.000	0.000
181	A	497	PHE	0	0.033	0.008	31.301	0.003	0.003	0.000	0.000	0.000	0.000
182	A	498	VAL	0	-0.010	0.003	30.931	0.002	0.002	0.000	0.000	0.000	0.000
183	A	499	ALA	0	0.036	0.031	29.647	0.001	0.001	0.000	0.000	0.000	0.000
184	A	500	PHE	0	-0.037	-0.012	25.710	0.004	0.004	0.000	0.000	0.000	0.000
185	A	501	ILE	0	0.019	0.007	26.285	0.005	0.005	0.000	0.000	0.000	0.000
186	A	502	GLU	-1	-0.845	-0.920	25.441	0.029	0.029	0.000	0.000	0.000	0.000
187	A	503	GLN	0	-0.085	-0.050	23.279	0.005	0.005	0.000	0.000	0.000	0.000
188	A	504	MET	0	-0.041	-0.017	21.127	0.013	0.013	0.000	0.000	0.000	0.000
189	A	505	HIS	1	0.793	0.873	21.973	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	506	CYS	0	0.022	0.001	18.625	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	507	ASN	0	-0.073	-0.053	18.265	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	508	PHE	0	0.022	-0.010	20.472	0.003	0.003	0.000	0.000	0.000	0.000
193	A	509	GLU	-1	-0.833	-0.892	22.096	0.011	0.011	0.000	0.000	0.000	0.000
194	A	510	GLU	-1	-0.918	-0.973	23.301	0.013	0.013	0.000	0.000	0.000	0.000
195	A	511	GLN	0	-0.071	-0.033	20.308	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	512	MET	0	0.027	0.025	19.823	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	513	GLN	0	0.019	0.002	14.835	0.004	0.004	0.000	0.000	0.000	0.000
198	A	514	GLY	0	0.050	0.026	14.892	0.008	0.008	0.000	0.000	0.000	0.000
199	A	515	MET	0	-0.046	0.014	15.218	0.024	0.024	0.000	0.000	0.000	0.000
200	A	516	LYS	1	0.970	0.986	13.012	0.019	0.019	0.000	0.000	0.000	0.000
201	A	517	THR	0	-0.001	0.018	10.574	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	518	GLU	-1	-0.675	-0.797	10.535	0.190	0.190	0.000	0.000	0.000	0.000
203	A	519	LEU	0	-0.006	0.001	12.015	0.076	0.076	0.000	0.000	0.000	0.000
204	A	520	SER	0	-0.004	-0.005	7.024	0.059	0.059	0.000	0.000	0.000	0.000
205	A	521	GLN	0	-0.015	-0.015	6.937	0.214	0.214	0.000	0.000	0.000	0.000
206	A	522	LEU	0	0.010	0.004	8.838	0.228	0.228	0.000	0.000	0.000	0.000
207	A	523	SER	0	0.046	0.020	7.030	0.180	0.180	0.000	0.000	0.000	0.000
208	A	524	THR	0	-0.060	-0.033	4.094	-0.166	0.436	0.013	-0.109	-0.507	0.001
209	A	525	LEU	0	-0.030	-0.023	5.854	0.125	0.125	0.000	0.000	0.000	0.000
210	A	526	LEU	0	0.010	-0.005	8.618	-0.114	-0.114	0.000	0.000	0.000	0.000
211	A	527	LYS	1	0.777	0.881	1.914	-19.784	-24.999	14.364	-4.946	-4.204	0.039
212	A	528	LEU	0	-0.040	-0.016	6.093	-0.193	-0.193	0.000	0.000	0.000	0.000
213	A	529	LEU	0	-0.033	-0.025	6.868	-0.216	-0.216	0.000	0.000	0.000	0.000
214	A	530	ASP	-1	-0.835	-0.902	9.693	0.244	0.244	0.000	0.000	0.000	0.000
215	A	531	LEU	0	0.058	0.037	5.955	0.124	0.124	0.000	0.000	0.000	0.000
216	A	532	GLY	0	0.011	0.022	8.841	0.060	0.060	0.000	0.000	0.000	0.000
217	A	533	PHE	0	0.040	-0.013	12.414	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	534	TRP	0	0.022	-0.003	5.688	0.601	0.601	0.000	0.000	0.000	0.000
219	A	535	ASN	0	-0.003	-0.025	7.694	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	536	TYR	0	-0.027	-0.005	10.784	-0.107	-0.107	0.000	0.000	0.000	0.000
221	A	537	LEU	0	-0.010	-0.010	11.686	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	538	GLU	-1	-0.900	-0.956	8.724	0.544	0.544	0.000	0.000	0.000	0.000
223	A	539	SER	0	-0.099	-0.063	11.871	-0.100	-0.100	0.000	0.000	0.000	0.000
224	A	540	GLN	0	-0.034	-0.015	15.179	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	541	GLU	-1	-0.993	-0.970	14.486	0.133	0.133	0.000	0.000	0.000	0.000
226	A	542	SER	0	-0.055	-0.053	14.538	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	543	GLY	0	0.048	0.039	10.489	0.024	0.024	0.000	0.000	0.000	0.000
228	A	544	TYR	0	-0.044	-0.020	9.644	0.009	0.009	0.000	0.000	0.000	0.000
229	A	545	LEU	0	0.049	0.033	10.722	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	546	TYR	0	-0.005	-0.026	14.261	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	547	PHE	0	0.035	0.009	15.323	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	548	CYS	0	-0.024	0.004	16.355	0.002	0.002	0.000	0.000	0.000	0.000
233	A	549	PHE	0	0.005	-0.003	17.840	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	550	ARG	1	0.797	0.845	19.321	-0.111	-0.111	0.000	0.000	0.000	0.000
235	A	551	TRP	0	0.001	0.001	18.654	0.003	0.003	0.000	0.000	0.000	0.000
236	A	552	LEU	0	0.030	0.017	15.159	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	553	LEU	0	0.040	0.024	19.749	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	554	ILE	0	-0.023	-0.019	22.225	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	555	ARG	1	0.815	0.866	18.917	-0.123	-0.123	0.000	0.000	0.000	0.000
240	A	556	PHE	0	0.049	-0.001	20.116	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	557	LYS	1	0.784	0.893	25.279	-0.064	-0.064	0.000	0.000	0.000	0.000
242	A	558	ARG	1	0.766	0.859	27.765	-0.070	-0.070	0.000	0.000	0.000	0.000
243	A	559	GLU	-1	-0.771	-0.843	24.643	0.113	0.113	0.000	0.000	0.000	0.000
244	A	560	PHE	0	0.013	0.014	25.653	0.001	0.001	0.000	0.000	0.000	0.000
245	A	561	ASN	0	0.039	0.025	30.744	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	562	PHE	0	-0.011	-0.006	33.451	0.003	0.003	0.000	0.000	0.000	0.000
247	A	563	GLN	0	0.020	-0.004	34.885	0.002	0.002	0.000	0.000	0.000	0.000
248	A	564	ASP	-1	-0.799	-0.897	31.783	0.072	0.072	0.000	0.000	0.000	0.000
249	A	565	THR	0	-0.004	-0.011	29.464	0.005	0.005	0.000	0.000	0.000	0.000
250	A	566	LEU	0	-0.050	-0.011	30.850	0.001	0.001	0.000	0.000	0.000	0.000
251	A	567	ARG	1	0.853	0.921	31.330	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	568	LEU	0	0.002	-0.004	25.243	0.003	0.003	0.000	0.000	0.000	0.000
253	A	569	TRP	0	-0.015	-0.038	26.848	0.001	0.001	0.000	0.000	0.000	0.000
254	A	570	GLU	-1	-0.763	-0.860	28.765	0.055	0.055	0.000	0.000	0.000	0.000
255	A	571	VAL	0	0.024	0.017	26.241	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	572	MET	0	-0.033	0.006	22.813	0.002	0.002	0.000	0.000	0.000	0.000
257	A	573	TRP	0	0.016	-0.001	24.963	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	574	THR	0	-0.067	-0.050	26.858	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	575	GLY	0	-0.012	0.000	23.331	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	576	LEU	0	-0.065	-0.003	22.608	0.002	0.002	0.000	0.000	0.000	0.000
261	A	577	PRO	0	-0.021	-0.025	20.762	0.005	0.005	0.000	0.000	0.000	0.000
262	A	578	CYS	0	-0.077	-0.029	16.980	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	579	GLN	0	0.028	0.015	15.529	0.003	0.003	0.000	0.000	0.000	0.000
264	A	580	ASN	0	-0.022	-0.026	13.930	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	581	PHE	0	0.049	0.022	16.528	0.038	0.038	0.000	0.000	0.000	0.000
266	A	582	HIS	0	0.023	-0.001	17.186	0.017	0.017	0.000	0.000	0.000	0.000
267	A	583	LEU	0	0.049	0.020	12.308	0.012	0.012	0.000	0.000	0.000	0.000
268	A	584	LEU	0	0.019	0.006	13.883	0.040	0.040	0.000	0.000	0.000	0.000
269	A	585	ILE	0	0.008	0.016	16.509	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	586	CYS	0	-0.062	-0.017	16.244	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	587	CYS	0	-0.046	-0.026	13.409	0.031	0.031	0.000	0.000	0.000	0.000
272	A	588	ALA	0	-0.005	-0.004	15.825	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	589	ILE	0	-0.010	0.005	19.177	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	590	LEU	0	0.033	0.006	15.299	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	591	ASP	-1	-0.837	-0.884	17.140	0.207	0.207	0.000	0.000	0.000	0.000
276	A	592	SER	0	-0.025	-0.031	18.078	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	593	GLU	-1	-0.800	-0.867	20.329	0.129	0.129	0.000	0.000	0.000	0.000
278	A	594	LYS	1	0.836	0.919	14.807	-0.303	-0.303	0.000	0.000	0.000	0.000
279	A	595	GLN	0	-0.035	-0.028	18.284	0.004	0.004	0.000	0.000	0.000	0.000
280	A	596	LYS	1	0.898	0.946	20.872	-0.136	-0.136	0.000	0.000	0.000	0.000
281	A	597	ILE	0	0.020	0.018	18.676	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	598	MET	0	-0.037	0.010	16.455	0.011	0.011	0.000	0.000	0.000	0.000
283	A	599	GLU	-1	-0.888	-0.944	20.290	0.113	0.113	0.000	0.000	0.000	0.000
284	A	600	ASN	0	-0.089	-0.054	23.736	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	601	HIS	0	-0.030	-0.018	20.132	0.000	0.000	0.000	0.000	0.000	0.000
286	A	602	TYR	0	-0.063	-0.042	21.960	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	603	GLY	0	0.134	0.087	20.673	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	604	PHE	0	0.005	-0.011	17.616	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	605	ASN	0	-0.066	-0.050	20.764	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	606	GLU	-1	-0.829	-0.901	24.325	0.102	0.102	0.000	0.000	0.000	0.000
291	A	607	ILE	0	0.007	0.006	18.000	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	608	LEU	0	-0.011	0.002	22.067	0.000	0.000	0.000	0.000	0.000	0.000
293	A	609	LYS	1	0.819	0.898	23.364	-0.096	-0.096	0.000	0.000	0.000	0.000
294	A	610	HIS	0	-0.001	0.008	23.968	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	611	ILE	0	-0.005	-0.018	19.632	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	612	ASN	0	-0.059	-0.035	24.145	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	613	GLU	-1	-0.835	-0.896	27.288	0.084	0.084	0.000	0.000	0.000	0.000
298	A	614	LEU	0	-0.019	-0.005	23.973	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	615	SER	0	-0.036	-0.018	28.052	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	616	LEU	0	-0.063	-0.041	29.706	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	617	LYS	1	0.832	0.925	29.745	-0.085	-0.085	0.000	0.000	0.000	0.000
302	A	618	LEU	0	0.001	0.014	25.320	0.004	0.004	0.000	0.000	0.000	0.000
303	A	619	ASP	-1	-0.778	-0.877	28.950	0.076	0.076	0.000	0.000	0.000	0.000
304	A	620	VAL	0	0.001	-0.016	28.061	0.009	0.009	0.000	0.000	0.000	0.000
305	A	621	GLU	-1	-0.864	-0.934	27.684	0.075	0.075	0.000	0.000	0.000	0.000
306	A	622	GLU	-1	-0.910	-0.946	26.956	0.098	0.098	0.000	0.000	0.000	0.000
307	A	623	VAL	0	-0.020	-0.004	22.758	0.011	0.011	0.000	0.000	0.000	0.000
308	A	624	LEU	0	0.005	-0.002	23.087	0.014	0.014	0.000	0.000	0.000	0.000
309	A	625	CYS	0	-0.026	0.002	24.005	0.002	0.002	0.000	0.000	0.000	0.000
310	A	626	LYS	1	0.850	0.915	20.833	-0.166	-0.166	0.000	0.000	0.000	0.000
311	A	627	ALA	0	0.030	0.025	19.266	0.015	0.015	0.000	0.000	0.000	0.000
312	A	628	GLU	-1	-0.749	-0.872	19.444	0.098	0.098	0.000	0.000	0.000	0.000
313	A	629	ALA	0	0.017	0.017	21.130	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	630	ILE	0	0.013	-0.001	14.804	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	631	TYR	0	0.042	0.000	16.180	0.013	0.013	0.000	0.000	0.000	0.000
316	A	632	CYS	0	-0.054	-0.036	17.197	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	633	GLN	0	-0.065	-0.040	15.523	0.002	0.002	0.000	0.000	0.000	0.000
318	A	634	MET	0	0.008	0.004	10.969	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	635	MET	0	-0.030	0.001	14.189	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	636	LYS	1	0.834	0.922	16.647	-0.093	-0.093	0.000	0.000	0.000	0.000
321	A	637	CYS	0	-0.051	-0.015	11.827	-0.024	-0.024	0.000	0.000	0.000	0.000
322	A	638	LYS	1	0.930	0.954	13.644	0.018	0.018	0.000	0.000	0.000	0.000
323	A	639	ASP	-1	-0.850	-0.863	10.448	-0.320	-0.320	0.000	0.000	0.000	0.000
324	A	640	LEU	0	0.094	0.037	8.762	0.011	0.011	0.000	0.000	0.000	0.000
325	A	641	PRO	0	-0.016	0.002	3.868	-0.301	-0.074	0.001	-0.033	-0.195	0.000
326	A	642	GLN	0	-0.029	-0.038	5.867	0.257	0.257	0.000	0.000	0.000	0.000
327	A	643	ALA	0	0.049	0.028	3.185	-0.392	0.087	0.058	-0.145	-0.392	0.000
328	A	644	VAL	0	0.024	0.007	5.215	-0.028	0.079	-0.001	-0.001	-0.104	0.000
329	A	645	GLY	0	0.015	0.002	7.731	-0.125	-0.125	0.000	0.000	0.000	0.000
330	A	646	GLU	-1	-0.888	-0.946	7.466	-0.078	-0.078	0.000	0.000	0.000	0.000
331	A	647	ILE	0	-0.043	-0.009	6.795	-0.044	-0.044	0.000	0.000	0.000	0.000
332	A	648	LEU	0	-0.012	-0.001	10.551	-0.041	-0.041	0.000	0.000	0.000	0.000
333	A	649	GLY	0	0.062	0.037	13.191	-0.032	-0.032	0.000	0.000	0.000	0.000
334	A	650	LEU	0	-0.057	-0.018	13.214	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	651	LYS	1	0.934	0.975	10.773	-0.029	-0.029	0.000	0.000	0.000	0.000

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