FMO DATABASE

FMODB ID: 6NVZZ

Calculation Name: 2CGE-A-Xray372

Preferred Name: Heat shock protein HSP 90 (HSP82)

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2CGE

Chain ID: A

ChEMBL ID: CHEMBL3536

UniProt ID: P02829

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	405
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6788180.132447
FMO2-HF: Nuclear repulsion	6626159.804694
FMO2-HF: Total energy	-162020.327753
FMO2-MP2: Total energy	-162500.889579

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:273:THR)

Summations of interaction energy for fragment #1(A:273:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.821	3.756	-0.028	-0.936	-0.971	0

Interaction energy analysis for fragmet #1(A:273:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.002

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].
3	A	275	PRO	0	0.026	0.038	3.827	-0.692	1.243	-0.028	-0.936	-0.971
4	A	276	LEU	0	0.086	0.042	5.730	0.441	0.441	0.000	0.000	0.000
5	A	277	TRP	0	0.006	-0.020	8.222	0.154	0.154	0.000	0.000	0.000
6	A	278	THR	0	-0.071	-0.050	8.020	0.134	0.134	0.000	0.000	0.000
7	A	279	ARG	1	0.789	0.906	5.797	-0.817	-0.817	0.000	0.000	0.000
8	A	280	ASN	0	0.081	0.058	9.842	-0.215	-0.215	0.000	0.000	0.000
9	A	281	PRO	0	0.080	0.026	13.189	0.076	0.076	0.000	0.000	0.000
10	A	282	SER	0	-0.076	-0.054	15.300	0.016	0.016	0.000	0.000	0.000
11	A	283	ASP	-1	-0.967	-0.979	10.929	1.286	1.286	0.000	0.000	0.000
12	A	284	ILE	0	-0.121	-0.036	10.428	0.165	0.165	0.000	0.000	0.000
13	A	285	THR	0	-0.042	-0.035	12.338	-0.064	-0.064	0.000	0.000	0.000
14	A	286	GLN	0	0.123	0.031	14.546	-0.026	-0.026	0.000	0.000	0.000
15	A	287	GLU	-1	-0.906	-0.914	14.910	0.198	0.198	0.000	0.000	0.000
16	A	288	GLU	-1	-0.783	-0.915	9.063	0.774	0.774	0.000	0.000	0.000
17	A	289	TYR	0	-0.014	-0.020	12.354	-0.110	-0.110	0.000	0.000	0.000
18	A	290	ASN	0	0.017	0.031	14.576	-0.062	-0.062	0.000	0.000	0.000
19	A	291	ALA	0	0.034	0.014	12.622	-0.044	-0.044	0.000	0.000	0.000
20	A	292	PHE	0	-0.051	-0.014	10.353	-0.082	-0.082	0.000	0.000	0.000
21	A	293	TYR	0	-0.022	-0.051	13.207	-0.062	-0.062	0.000	0.000	0.000
22	A	294	LYS	1	0.962	0.990	16.909	0.047	0.047	0.000	0.000	0.000
23	A	295	SER	0	-0.131	-0.044	13.639	-0.043	-0.043	0.000	0.000	0.000
24	A	296	ILE	0	0.003	-0.014	14.386	-0.042	-0.042	0.000	0.000	0.000
25	A	297	SER	0	-0.086	-0.062	17.070	0.016	0.016	0.000	0.000	0.000
26	A	298	ASN	0	-0.068	-0.023	20.396	0.003	0.003	0.000	0.000	0.000
27	A	299	ASP	-1	-0.765	-0.845	21.914	-0.064	-0.064	0.000	0.000	0.000
28	A	300	TRP	0	-0.048	-0.029	22.278	-0.004	-0.004	0.000	0.000	0.000
29	A	301	GLU	-1	-0.951	-0.981	23.812	-0.011	-0.011	0.000	0.000	0.000
30	A	302	ASP	-1	-0.931	-0.970	20.958	0.002	0.002	0.000	0.000	0.000
31	A	303	PRO	0	-0.023	-0.016	19.659	-0.007	-0.007	0.000	0.000	0.000
32	A	304	LEU	0	-0.065	-0.035	22.661	0.018	0.018	0.000	0.000	0.000
33	A	305	TYR	0	0.033	-0.004	24.005	0.012	0.012	0.000	0.000	0.000
34	A	306	VAL	0	-0.009	0.007	17.535	-0.029	-0.029	0.000	0.000	0.000
35	A	307	LYS	1	0.957	0.996	20.830	-0.025	-0.025	0.000	0.000	0.000
36	A	308	HIS	0	-0.010	0.001	13.061	-0.023	-0.023	0.000	0.000	0.000
37	A	309	PHE	0	-0.008	-0.002	18.276	0.037	0.037	0.000	0.000	0.000
38	A	310	SER	0	-0.006	-0.023	17.311	-0.021	-0.021	0.000	0.000	0.000
39	A	311	VAL	0	-0.083	-0.024	19.272	0.021	0.021	0.000	0.000	0.000
40	A	312	GLU	-1	-0.865	-0.947	19.566	0.099	0.099	0.000	0.000	0.000
41	A	313	GLY	0	-0.010	-0.002	23.023	0.004	0.004	0.000	0.000	0.000
42	A	314	GLN	0	-0.084	-0.036	25.774	-0.013	-0.013	0.000	0.000	0.000
43	A	315	LEU	0	-0.018	-0.017	24.457	-0.010	-0.010	0.000	0.000	0.000
44	A	316	GLU	-1	-0.894	-0.925	19.961	-0.018	-0.018	0.000	0.000	0.000
45	A	317	PHE	0	-0.054	-0.040	18.105	-0.037	-0.037	0.000	0.000	0.000
46	A	318	ARG	1	0.916	0.955	13.402	-0.055	-0.055	0.000	0.000	0.000
47	A	319	ALA	0	-0.003	-0.008	16.295	-0.057	-0.057	0.000	0.000	0.000
48	A	320	ILE	0	0.006	0.008	12.558	0.047	0.047	0.000	0.000	0.000
49	A	321	LEU	0	-0.046	-0.015	16.683	-0.044	-0.044	0.000	0.000	0.000
50	A	322	PHE	0	0.004	-0.018	15.416	0.021	0.021	0.000	0.000	0.000
51	A	323	ILE	0	-0.015	-0.005	21.144	-0.015	-0.015	0.000	0.000	0.000
52	A	324	PRO	0	0.050	0.028	24.592	0.012	0.012	0.000	0.000	0.000
53	A	325	LYS	1	0.954	0.972	25.553	-0.002	-0.002	0.000	0.000	0.000
54	A	326	ARG	1	0.950	0.974	28.478	0.036	0.036	0.000	0.000	0.000
55	A	327	ALA	0	0.014	0.012	29.082	-0.008	-0.008	0.000	0.000	0.000
56	A	328	PRO	0	-0.051	-0.016	26.892	-0.001	-0.001	0.000	0.000	0.000
57	A	329	PHE	0	-0.061	-0.040	27.631	-0.010	-0.010	0.000	0.000	0.000
58	A	330	ASP	-1	-0.836	-0.944	32.070	-0.062	-0.062	0.000	0.000	0.000
59	A	331	LEU	0	-0.023	-0.010	34.347	-0.005	-0.005	0.000	0.000	0.000
60	A	332	PHE	0	-0.016	-0.019	35.788	0.005	0.005	0.000	0.000	0.000
61	A	333	GLU	-1	-0.843	-0.899	38.788	-0.057	-0.057	0.000	0.000	0.000
62	A	334	SER	0	-0.026	-0.002	34.587	-0.007	-0.007	0.000	0.000	0.000
63	A	335	LYS	1	0.846	0.932	34.471	0.101	0.101	0.000	0.000	0.000
64	A	336	LYS	1	0.955	0.964	33.373	0.103	0.103	0.000	0.000	0.000
65	A	337	LYS	1	0.934	0.979	28.856	0.140	0.140	0.000	0.000	0.000
66	A	338	LYS	1	0.986	0.993	27.117	0.208	0.208	0.000	0.000	0.000
67	A	339	ASN	0	-0.015	-0.011	23.720	-0.024	-0.024	0.000	0.000	0.000
68	A	340	ASN	0	0.053	0.025	20.927	0.019	0.019	0.000	0.000	0.000
69	A	341	ILE	0	-0.046	-0.012	18.789	-0.030	-0.030	0.000	0.000	0.000
70	A	342	LYS	1	0.895	0.947	13.606	0.498	0.498	0.000	0.000	0.000
71	A	343	LEU	0	0.016	0.007	16.327	-0.007	-0.007	0.000	0.000	0.000
72	A	344	TYR	0	-0.037	-0.030	10.525	-0.023	-0.023	0.000	0.000	0.000
73	A	345	VAL	0	-0.010	-0.008	15.504	0.069	0.069	0.000	0.000	0.000
74	A	346	ARG	1	0.840	0.917	14.937	0.267	0.267	0.000	0.000	0.000
75	A	347	ARG	1	0.902	0.962	7.039	0.914	0.914	0.000	0.000	0.000
76	A	348	VAL	0	-0.030	-0.006	10.398	-0.242	-0.242	0.000	0.000	0.000
77	A	349	PHE	0	-0.047	-0.025	12.626	0.105	0.105	0.000	0.000	0.000
78	A	350	ILE	0	-0.004	-0.006	14.192	0.026	0.026	0.000	0.000	0.000
79	A	351	THR	0	0.018	0.003	18.005	0.026	0.026	0.000	0.000	0.000
80	A	352	ASP	-1	-0.921	-0.959	18.636	-0.357	-0.357	0.000	0.000	0.000
81	A	353	GLU	-1	-0.934	-0.974	20.380	-0.216	-0.216	0.000	0.000	0.000
82	A	354	ALA	0	-0.048	-0.018	22.275	0.012	0.012	0.000	0.000	0.000
83	A	355	GLU	-1	-0.927	-0.958	24.145	-0.139	-0.139	0.000	0.000	0.000
84	A	356	ASP	-1	-0.912	-0.958	27.338	-0.131	-0.131	0.000	0.000	0.000
85	A	357	LEU	0	0.035	0.013	21.132	0.011	0.011	0.000	0.000	0.000
86	A	358	ILE	0	-0.043	-0.030	24.557	0.012	0.012	0.000	0.000	0.000
87	A	359	PRO	0	0.024	0.025	27.370	-0.005	-0.005	0.000	0.000	0.000
88	A	360	GLU	-1	-0.821	-0.911	30.410	-0.092	-0.092	0.000	0.000	0.000
89	A	361	TRP	0	0.024	0.031	32.073	-0.002	-0.002	0.000	0.000	0.000
90	A	362	LEU	0	-0.009	-0.007	27.845	0.007	0.007	0.000	0.000	0.000
91	A	363	SER	0	-0.023	-0.018	27.468	-0.010	-0.010	0.000	0.000	0.000
92	A	364	PHE	0	0.012	0.011	26.833	-0.016	-0.016	0.000	0.000	0.000
93	A	365	VAL	0	-0.017	0.004	22.622	-0.003	-0.003	0.000	0.000	0.000
94	A	366	LYS	1	0.918	0.963	20.092	0.147	0.147	0.000	0.000	0.000
95	A	367	GLY	0	0.071	0.026	16.935	0.026	0.026	0.000	0.000	0.000
96	A	368	VAL	0	-0.033	0.013	12.467	-0.038	-0.038	0.000	0.000	0.000
97	A	369	VAL	0	0.044	0.008	15.711	0.056	0.056	0.000	0.000	0.000
98	A	370	ASP	-1	-0.803	-0.885	12.337	-0.630	-0.630	0.000	0.000	0.000
99	A	371	SER	0	0.024	0.001	15.474	0.051	0.051	0.000	0.000	0.000
100	A	372	GLU	-1	-0.778	-0.907	15.445	-0.387	-0.387	0.000	0.000	0.000
101	A	373	ASP	-1	-0.855	-0.934	18.854	-0.138	-0.138	0.000	0.000	0.000
102	A	374	LEU	0	-0.032	-0.020	21.197	0.010	0.010	0.000	0.000	0.000
103	A	375	PRO	0	-0.030	0.012	21.977	-0.027	-0.027	0.000	0.000	0.000
104	A	376	LEU	0	0.034	0.007	18.795	-0.003	-0.003	0.000	0.000	0.000
105	A	377	ASN	0	-0.045	-0.024	23.218	0.014	0.014	0.000	0.000	0.000
106	A	378	LEU	0	0.045	0.026	26.373	0.014	0.014	0.000	0.000	0.000
107	A	379	SER	0	0.060	0.043	29.166	-0.002	-0.002	0.000	0.000	0.000
108	A	380	ARG	1	1.005	0.979	31.308	0.154	0.154	0.000	0.000	0.000
109	A	381	GLU	-1	-0.957	-0.975	32.950	-0.102	-0.102	0.000	0.000	0.000
110	A	382	MET	0	-0.014	0.002	31.856	0.010	0.010	0.000	0.000	0.000
111	A	383	LEU	0	0.088	0.025	32.187	-0.005	-0.005	0.000	0.000	0.000
112	A	384	GLN	0	-0.050	-0.024	29.444	0.002	0.002	0.000	0.000	0.000
113	A	385	GLN	0	-0.002	0.007	27.484	-0.013	-0.013	0.000	0.000	0.000
114	A	386	ASN	0	0.080	0.035	28.206	-0.002	-0.002	0.000	0.000	0.000
115	A	387	LYS	1	0.911	0.953	30.233	0.092	0.092	0.000	0.000	0.000
116	A	388	ILE	0	0.064	0.035	25.082	0.007	0.007	0.000	0.000	0.000
117	A	389	MET	0	0.051	0.034	23.273	-0.002	-0.002	0.000	0.000	0.000
118	A	390	LYS	1	0.907	0.959	26.885	0.079	0.079	0.000	0.000	0.000
119	A	391	VAL	0	-0.064	-0.038	27.572	0.012	0.012	0.000	0.000	0.000
120	A	392	ILE	0	0.064	0.046	22.244	0.010	0.010	0.000	0.000	0.000
121	A	393	ARG	1	0.893	0.940	25.343	0.118	0.118	0.000	0.000	0.000
122	A	394	LYS	1	0.905	0.940	27.061	0.059	0.059	0.000	0.000	0.000
123	A	395	ASN	0	-0.024	-0.011	25.211	0.020	0.020	0.000	0.000	0.000
124	A	396	ILE	0	0.011	0.025	22.388	0.013	0.013	0.000	0.000	0.000
125	A	397	VAL	0	0.032	0.013	25.245	0.011	0.011	0.000	0.000	0.000
126	A	398	LYS	1	0.969	0.993	28.540	-0.002	-0.002	0.000	0.000	0.000
127	A	399	LYS	1	0.905	0.951	23.885	-0.030	-0.030	0.000	0.000	0.000
128	A	400	LEU	0	-0.001	-0.008	24.446	0.008	0.008	0.000	0.000	0.000
129	A	401	ILE	0	0.008	0.022	27.186	0.007	0.007	0.000	0.000	0.000
130	A	402	GLU	-1	-0.967	-0.983	26.723	0.053	0.053	0.000	0.000	0.000
131	A	403	ALA	0	-0.022	-0.016	25.845	0.009	0.009	0.000	0.000	0.000
132	A	404	PHE	0	0.027	0.000	27.798	0.002	0.002	0.000	0.000	0.000
133	A	405	ASN	0	-0.026	-0.024	30.875	0.000	0.000	0.000	0.000	0.000
134	A	406	GLU	-1	-0.870	-0.914	27.426	0.092	0.092	0.000	0.000	0.000
135	A	407	ILE	0	-0.048	-0.018	27.764	0.003	0.003	0.000	0.000	0.000
136	A	408	ALA	0	-0.066	-0.061	31.110	0.001	0.001	0.000	0.000	0.000
137	A	409	GLU	-1	-0.948	-0.964	32.142	0.073	0.073	0.000	0.000	0.000
138	A	410	ASP	-1	-0.898	-0.939	32.187	0.063	0.063	0.000	0.000	0.000
139	A	411	SER	0	0.070	-0.031	34.245	-0.007	-0.007	0.000	0.000	0.000
140	A	412	GLU	-1	-0.911	-0.912	34.530	0.041	0.041	0.000	0.000	0.000
141	A	413	GLN	0	-0.085	-0.030	27.512	-0.008	-0.008	0.000	0.000	0.000
142	A	414	PHE	0	0.004	-0.015	32.256	-0.011	-0.011	0.000	0.000	0.000
143	A	415	GLU	-1	-0.923	-0.941	34.357	0.005	0.005	0.000	0.000	0.000
144	A	416	LYS	1	0.875	0.937	30.860	-0.022	-0.022	0.000	0.000	0.000
145	A	417	PHE	0	0.015	0.003	29.919	-0.009	-0.009	0.000	0.000	0.000
146	A	418	TYR	0	0.013	-0.006	32.638	-0.009	-0.009	0.000	0.000	0.000
147	A	419	SER	0	-0.045	-0.018	36.098	-0.007	-0.007	0.000	0.000	0.000
148	A	420	ALA	0	-0.043	-0.008	32.524	-0.005	-0.005	0.000	0.000	0.000
149	A	421	PHE	0	-0.009	-0.022	28.834	-0.009	-0.009	0.000	0.000	0.000
150	A	422	SER	0	0.030	0.038	34.202	-0.003	-0.003	0.000	0.000	0.000
151	A	423	LYS	1	0.976	0.986	37.064	0.046	0.046	0.000	0.000	0.000
152	A	424	ASN	0	-0.044	-0.026	32.469	0.000	0.000	0.000	0.000	0.000
153	A	425	ILE	0	0.023	0.013	33.819	-0.001	-0.001	0.000	0.000	0.000
154	A	426	LYS	1	0.874	0.948	36.463	0.023	0.023	0.000	0.000	0.000
155	A	427	LEU	0	0.017	0.016	36.085	0.000	0.000	0.000	0.000	0.000
156	A	428	GLY	0	0.040	-0.012	36.111	-0.001	-0.001	0.000	0.000	0.000
157	A	429	VAL	0	-0.013	-0.007	36.789	0.000	0.000	0.000	0.000	0.000
158	A	430	HIS	0	-0.063	-0.029	40.060	0.004	0.004	0.000	0.000	0.000
159	A	431	GLU	-1	-0.936	-0.960	37.657	-0.059	-0.059	0.000	0.000	0.000
160	A	432	ASP	-1	-0.871	-0.918	34.982	-0.041	-0.041	0.000	0.000	0.000
161	A	433	THR	0	0.004	-0.012	37.965	0.006	0.006	0.000	0.000	0.000
162	A	434	GLN	0	-0.069	-0.040	36.060	0.000	0.000	0.000	0.000	0.000
163	A	435	ASN	0	-0.089	-0.074	33.597	0.011	0.011	0.000	0.000	0.000
164	A	436	ARG	1	0.893	0.962	37.154	0.033	0.033	0.000	0.000	0.000
165	A	437	ALA	0	0.048	0.015	40.032	0.002	0.002	0.000	0.000	0.000
166	A	438	ALA	0	-0.020	-0.022	36.661	0.003	0.003	0.000	0.000	0.000
167	A	439	LEU	0	0.009	0.016	34.126	0.003	0.003	0.000	0.000	0.000
168	A	440	ALA	0	0.048	0.027	37.763	0.001	0.001	0.000	0.000	0.000
169	A	441	LYS	1	0.960	0.977	39.359	-0.009	-0.009	0.000	0.000	0.000
170	A	442	LEU	0	-0.048	-0.028	34.279	0.003	0.003	0.000	0.000	0.000
171	A	443	LEU	0	-0.047	-0.003	38.421	-0.002	-0.002	0.000	0.000	0.000
172	A	444	ARG	1	0.874	0.941	39.086	-0.005	-0.005	0.000	0.000	0.000
173	A	445	TYR	0	-0.054	-0.035	43.129	-0.004	-0.004	0.000	0.000	0.000
174	A	446	ASN	0	0.047	0.049	46.448	0.000	0.000	0.000	0.000	0.000
175	A	447	SER	0	-0.045	-0.060	49.377	-0.001	-0.001	0.000	0.000	0.000
176	A	448	THR	0	-0.003	0.002	52.531	0.000	0.000	0.000	0.000	0.000
177	A	449	LYS	1	0.831	0.912	54.633	-0.009	-0.009	0.000	0.000	0.000
178	A	450	SER	0	-0.034	-0.002	49.276	0.003	0.003	0.000	0.000	0.000
179	A	451	VAL	0	0.000	0.004	51.392	-0.002	-0.002	0.000	0.000	0.000
180	A	452	ASP	-1	-0.922	-0.955	47.979	0.007	0.007	0.000	0.000	0.000
181	A	453	GLU	-1	-0.816	-0.907	44.459	0.013	0.013	0.000	0.000	0.000
182	A	454	LEU	0	-0.096	-0.037	42.133	-0.003	-0.003	0.000	0.000	0.000
183	A	455	THR	0	0.042	0.021	45.260	0.004	0.004	0.000	0.000	0.000
184	A	456	SER	0	-0.003	-0.006	42.952	-0.003	-0.003	0.000	0.000	0.000
185	A	457	LEU	0	0.005	0.000	44.408	0.000	0.000	0.000	0.000	0.000
186	A	458	THR	0	0.035	-0.003	43.034	-0.001	-0.001	0.000	0.000	0.000
187	A	459	ASP	-1	-0.858	-0.929	46.075	0.023	0.023	0.000	0.000	0.000
188	A	460	TYR	0	-0.059	-0.061	47.945	0.000	0.000	0.000	0.000	0.000
189	A	461	VAL	0	-0.013	-0.039	49.189	0.000	0.000	0.000	0.000	0.000
190	A	462	THR	0	-0.023	0.006	49.130	0.001	0.001	0.000	0.000	0.000
191	A	463	ARG	1	0.784	0.881	48.754	-0.013	-0.013	0.000	0.000	0.000
192	A	464	MET	0	-0.073	-0.001	52.679	-0.002	-0.002	0.000	0.000	0.000
193	A	465	PRO	0	-0.020	0.000	56.270	0.001	0.001	0.000	0.000	0.000
194	A	466	GLU	-1	-0.872	-0.953	58.629	0.016	0.016	0.000	0.000	0.000
195	A	467	HIS	0	-0.036	-0.012	60.615	0.000	0.000	0.000	0.000	0.000
196	A	468	GLN	0	-0.024	-0.013	56.561	0.000	0.000	0.000	0.000	0.000
197	A	469	LYS	1	0.958	0.978	59.014	-0.002	-0.002	0.000	0.000	0.000
198	A	470	ASN	0	-0.085	-0.037	56.255	0.000	0.000	0.000	0.000	0.000
199	A	471	ILE	0	0.025	0.024	50.515	0.001	0.001	0.000	0.000	0.000
200	A	472	TYR	0	-0.021	-0.031	54.351	-0.002	-0.002	0.000	0.000	0.000
201	A	473	TYR	0	-0.010	0.003	52.112	0.001	0.001	0.000	0.000	0.000
202	A	474	ILE	0	0.042	0.031	53.954	-0.001	-0.001	0.000	0.000	0.000
203	A	475	THR	0	-0.025	-0.003	51.842	0.000	0.000	0.000	0.000	0.000
204	A	476	GLY	0	-0.041	-0.045	53.141	0.001	0.001	0.000	0.000	0.000
205	A	477	GLU	-1	-0.938	-0.970	52.904	-0.024	-0.024	0.000	0.000	0.000
206	A	478	SER	0	0.033	0.017	51.856	0.000	0.000	0.000	0.000	0.000
207	A	479	LEU	0	0.109	0.054	50.814	0.000	0.000	0.000	0.000	0.000
208	A	480	LYS	1	0.974	0.972	53.434	0.013	0.013	0.000	0.000	0.000
209	A	481	ALA	0	-0.058	-0.028	56.216	0.001	0.001	0.000	0.000	0.000
210	A	482	VAL	0	0.008	0.010	54.334	0.000	0.000	0.000	0.000	0.000
211	A	483	GLU	-1	-0.889	-0.948	55.922	-0.004	-0.004	0.000	0.000	0.000
212	A	484	LYS	1	0.837	0.925	59.058	0.010	0.010	0.000	0.000	0.000
213	A	485	SER	0	0.004	0.019	60.572	0.000	0.000	0.000	0.000	0.000
214	A	486	PRO	0	0.072	0.030	62.460	0.001	0.001	0.000	0.000	0.000
215	A	487	PHE	0	-0.075	-0.049	62.046	0.000	0.000	0.000	0.000	0.000
216	A	488	LEU	0	0.011	0.017	58.526	0.001	0.001	0.000	0.000	0.000
217	A	489	ASP	-1	-0.863	-0.930	62.529	-0.002	-0.002	0.000	0.000	0.000
218	A	490	ALA	0	0.002	-0.013	65.786	0.001	0.001	0.000	0.000	0.000
219	A	491	LEU	0	0.028	0.014	60.155	0.001	0.001	0.000	0.000	0.000
220	A	492	LYS	1	0.953	0.982	60.659	0.000	0.000	0.000	0.000	0.000
221	A	493	ALA	0	-0.008	0.013	63.457	0.001	0.001	0.000	0.000	0.000
222	A	494	LYS	1	0.887	0.963	64.023	-0.002	-0.002	0.000	0.000	0.000
223	A	495	ASN	0	-0.061	-0.026	61.546	0.002	0.002	0.000	0.000	0.000
224	A	496	PHE	0	-0.018	-0.007	59.316	0.001	0.001	0.000	0.000	0.000
225	A	497	GLU	-1	-0.798	-0.882	52.516	0.007	0.007	0.000	0.000	0.000
226	A	498	VAL	0	0.017	0.028	55.743	-0.001	-0.001	0.000	0.000	0.000
227	A	499	LEU	0	-0.011	-0.021	48.868	0.000	0.000	0.000	0.000	0.000
228	A	500	PHE	0	0.016	-0.014	51.193	-0.001	-0.001	0.000	0.000	0.000
229	A	501	LEU	0	-0.047	-0.028	48.090	0.000	0.000	0.000	0.000	0.000
230	A	502	THR	0	0.004	-0.009	48.441	0.000	0.000	0.000	0.000	0.000
231	A	503	ASP	-1	-0.935	-0.943	45.072	-0.029	-0.029	0.000	0.000	0.000
232	A	504	PRO	0	0.022	-0.011	46.306	0.001	0.001	0.000	0.000	0.000
233	A	505	ILE	0	-0.006	-0.005	41.331	0.000	0.000	0.000	0.000	0.000
234	A	506	ASP	-1	-0.700	-0.845	44.966	-0.021	-0.021	0.000	0.000	0.000
235	A	507	GLU	-1	-0.770	-0.882	46.348	-0.022	-0.022	0.000	0.000	0.000
236	A	508	TYR	0	-0.017	-0.010	45.566	0.001	0.001	0.000	0.000	0.000
237	A	509	ALA	0	0.007	0.003	43.443	0.000	0.000	0.000	0.000	0.000
238	A	510	PHE	0	0.065	0.016	45.047	0.002	0.002	0.000	0.000	0.000
239	A	511	THR	0	-0.123	-0.057	47.992	0.001	0.001	0.000	0.000	0.000
240	A	512	GLN	0	-0.082	-0.047	44.612	0.001	0.001	0.000	0.000	0.000
241	A	513	LEU	0	-0.007	-0.010	44.136	0.000	0.000	0.000	0.000	0.000
242	A	514	LYS	1	0.866	0.953	46.560	0.021	0.021	0.000	0.000	0.000
243	A	515	GLU	-1	-0.960	-0.996	48.911	-0.003	-0.003	0.000	0.000	0.000
244	A	516	PHE	0	-0.073	-0.021	43.897	-0.001	-0.001	0.000	0.000	0.000
245	A	517	GLU	-1	-0.825	-0.915	47.941	0.009	0.009	0.000	0.000	0.000
246	A	518	GLY	0	-0.023	0.010	50.984	-0.001	-0.001	0.000	0.000	0.000
247	A	519	LYS	1	0.954	0.953	52.398	0.002	0.002	0.000	0.000	0.000
248	A	520	THR	0	0.006	0.009	49.655	0.001	0.001	0.000	0.000	0.000
249	A	521	LEU	0	-0.081	-0.059	53.046	-0.002	-0.002	0.000	0.000	0.000
250	A	522	VAL	0	0.019	0.031	54.791	0.001	0.001	0.000	0.000	0.000
251	A	523	ASP	-1	-0.798	-0.900	56.626	-0.008	-0.008	0.000	0.000	0.000
252	A	524	ILE	0	-0.049	-0.031	57.458	0.000	0.000	0.000	0.000	0.000
253	A	525	THR	0	-0.041	-0.018	58.278	-0.001	-0.001	0.000	0.000	0.000
254	A	526	LYS	1	0.766	0.860	61.255	0.013	0.013	0.000	0.000	0.000
255	A	527	ASP	-1	-0.750	-0.870	61.939	-0.006	-0.006	0.000	0.000	0.000
256	A	528	PHE	0	-0.148	-0.108	63.146	-0.001	-0.001	0.000	0.000	0.000
257	A	529	GLU	-1	-0.773	-0.860	61.634	0.002	0.002	0.000	0.000	0.000
258	A	530	LEU	0	0.002	0.007	63.139	0.000	0.000	0.000	0.000	0.000
259	A	531	GLU	-1	-0.776	-0.873	66.643	0.004	0.004	0.000	0.000	0.000
260	A	532	GLU	-1	-1.039	-1.074	69.366	-0.001	-0.001	0.000	0.000	0.000
261	A	533	THR	0	-0.023	-0.010	70.115	0.000	0.000	0.000	0.000	0.000
262	A	534	ASP	-1	-0.870	-0.949	71.814	0.004	0.004	0.000	0.000	0.000
263	A	535	GLU	-1	-0.914	-0.941	73.883	0.004	0.004	0.000	0.000	0.000
264	A	536	GLU	-1	-0.930	-0.993	74.223	0.002	0.002	0.000	0.000	0.000
265	A	537	LYS	1	0.808	0.929	71.387	-0.001	-0.001	0.000	0.000	0.000
266	A	538	ALA	0	0.024	0.033	75.085	-0.001	-0.001	0.000	0.000	0.000
267	A	539	GLU	-1	-0.969	-0.979	78.833	0.001	0.001	0.000	0.000	0.000
268	A	540	ARG	1	0.925	0.964	72.204	-0.001	-0.001	0.000	0.000	0.000
269	A	541	GLU	-1	-0.895	-0.939	76.556	-0.002	-0.002	0.000	0.000	0.000
270	A	542	LYS	1	0.920	0.965	79.718	0.000	0.000	0.000	0.000	0.000
271	A	543	GLU	-1	-0.851	-0.895	79.970	-0.002	-0.002	0.000	0.000	0.000
272	A	544	ILE	0	-0.022	-0.040	75.930	-0.001	-0.001	0.000	0.000	0.000
273	A	545	LYS	1	0.950	0.986	79.884	0.004	0.004	0.000	0.000	0.000
274	A	546	GLU	-1	-0.901	-0.961	82.915	-0.003	-0.003	0.000	0.000	0.000
275	A	547	TYR	0	0.009	-0.007	81.058	0.000	0.000	0.000	0.000	0.000
276	A	548	GLU	-1	-0.936	-0.952	80.185	-0.007	-0.007	0.000	0.000	0.000
277	A	549	PRO	0	-0.049	-0.039	82.781	-0.001	-0.001	0.000	0.000	0.000
278	A	550	LEU	0	0.048	0.031	81.549	0.000	0.000	0.000	0.000	0.000
279	A	551	THR	0	-0.027	-0.015	78.314	-0.001	-0.001	0.000	0.000	0.000
280	A	552	LYS	1	0.907	0.946	80.112	0.007	0.007	0.000	0.000	0.000
281	A	553	ALA	0	0.061	0.043	82.158	-0.001	-0.001	0.000	0.000	0.000
282	A	554	LEU	0	0.011	-0.015	78.816	-0.001	-0.001	0.000	0.000	0.000
283	A	555	LYS	1	0.914	0.954	75.309	0.012	0.012	0.000	0.000	0.000
284	A	556	GLU	-1	-0.913	-0.950	79.206	-0.012	-0.012	0.000	0.000	0.000
285	A	557	ILE	0	-0.141	-0.052	80.828	0.000	0.000	0.000	0.000	0.000
286	A	558	LEU	0	-0.068	-0.041	75.354	-0.001	-0.001	0.000	0.000	0.000
287	A	559	GLY	0	0.002	0.013	76.753	-0.001	-0.001	0.000	0.000	0.000
288	A	560	ASP	-1	-0.855	-0.940	73.935	-0.017	-0.017	0.000	0.000	0.000
289	A	561	GLN	0	-0.108	-0.033	72.272	-0.001	-0.001	0.000	0.000	0.000
290	A	562	VAL	0	-0.085	-0.043	71.082	0.000	0.000	0.000	0.000	0.000
291	A	563	GLU	-1	-0.890	-0.931	69.267	-0.016	-0.016	0.000	0.000	0.000
292	A	564	LYS	1	0.827	0.893	68.922	0.012	0.012	0.000	0.000	0.000
293	A	565	VAL	0	0.031	0.030	72.676	0.000	0.000	0.000	0.000	0.000
294	A	566	VAL	0	-0.035	-0.024	71.281	0.000	0.000	0.000	0.000	0.000
295	A	567	VAL	0	0.043	0.034	74.590	0.000	0.000	0.000	0.000	0.000
296	A	568	SER	0	-0.032	-0.025	69.452	0.000	0.000	0.000	0.000	0.000
297	A	569	TYR	0	-0.024	-0.051	71.739	0.000	0.000	0.000	0.000	0.000
298	A	570	LYS	1	0.873	0.946	65.666	0.007	0.007	0.000	0.000	0.000
299	A	571	LEU	0	-0.004	0.007	67.609	0.000	0.000	0.000	0.000	0.000
300	A	572	LEU	0	-0.023	-0.014	69.128	0.000	0.000	0.000	0.000	0.000
301	A	573	ASP	-1	-0.939	-0.975	71.209	-0.003	-0.003	0.000	0.000	0.000
302	A	574	ALA	0	0.083	0.047	71.307	-0.001	-0.001	0.000	0.000	0.000
303	A	575	PRO	0	-0.051	-0.044	73.260	0.000	0.000	0.000	0.000	0.000
304	A	576	ALA	0	0.025	-0.006	73.499	0.000	0.000	0.000	0.000	0.000
305	A	577	ALA	0	0.012	0.017	68.001	0.000	0.000	0.000	0.000	0.000
306	A	578	ILE	0	-0.025	-0.013	66.036	0.000	0.000	0.000	0.000	0.000
307	A	579	ARG	1	0.868	0.955	63.320	0.008	0.008	0.000	0.000	0.000
308	A	580	THR	0	0.077	0.026	60.465	0.000	0.000	0.000	0.000	0.000
309	A	581	GLY	0	-0.072	-0.035	62.934	0.001	0.001	0.000	0.000	0.000
310	A	582	GLN	0	0.053	0.029	59.654	-0.001	-0.001	0.000	0.000	0.000
311	A	583	PHE	0	-0.052	-0.047	57.288	0.000	0.000	0.000	0.000	0.000
312	A	584	GLY	0	0.020	0.008	57.932	-0.001	-0.001	0.000	0.000	0.000
313	A	585	TRP	0	-0.021	-0.011	51.842	0.001	0.001	0.000	0.000	0.000
314	A	586	SER	0	0.015	0.003	54.613	0.001	0.001	0.000	0.000	0.000
315	A	587	ALA	0	0.064	0.025	57.274	-0.001	-0.001	0.000	0.000	0.000
316	A	588	ASN	0	0.017	-0.005	52.412	-0.001	-0.001	0.000	0.000	0.000
317	A	589	MET	0	0.020	0.029	50.709	-0.002	-0.002	0.000	0.000	0.000
318	A	590	GLU	-1	-0.896	-0.958	55.077	-0.025	-0.025	0.000	0.000	0.000
319	A	591	ARG	1	0.799	0.904	56.411	0.020	0.020	0.000	0.000	0.000
320	A	592	ILE	0	-0.004	0.007	51.766	-0.001	-0.001	0.000	0.000	0.000
321	A	593	MET	0	-0.018	-0.016	54.575	-0.002	-0.002	0.000	0.000	0.000
322	A	594	LYS	1	0.930	0.953	56.281	0.023	0.023	0.000	0.000	0.000
323	A	595	ALA	0	-0.015	-0.004	56.900	0.000	0.000	0.000	0.000	0.000
324	A	596	GLN	0	-0.028	-0.018	54.008	-0.001	-0.001	0.000	0.000	0.000
325	A	597	ALA	0	0.040	0.024	57.152	-0.001	-0.001	0.000	0.000	0.000
326	A	598	LEU	0	-0.064	-0.013	60.350	0.000	0.000	0.000	0.000	0.000
327	A	599	ARG	1	0.902	0.952	54.018	0.039	0.039	0.000	0.000	0.000
328	A	600	ASP	-1	-0.890	-0.942	55.829	-0.046	-0.046	0.000	0.000	0.000
329	A	601	SER	0	-0.033	-0.019	58.742	0.002	0.002	0.000	0.000	0.000
330	A	602	SER	0	-0.090	-0.055	60.661	0.000	0.000	0.000	0.000	0.000
331	A	603	MET	0	0.006	0.017	58.272	0.000	0.000	0.000	0.000	0.000
332	A	604	SER	0	0.051	0.018	61.356	0.001	0.001	0.000	0.000	0.000
333	A	605	SER	0	-0.076	-0.019	60.745	0.002	0.002	0.000	0.000	0.000
334	A	606	TYR	0	0.048	0.002	60.800	-0.001	-0.001	0.000	0.000	0.000
335	A	607	MET	0	-0.011	0.041	56.999	0.001	0.001	0.000	0.000	0.000
336	A	608	SER	0	0.016	-0.013	58.763	0.000	0.000	0.000	0.000	0.000
337	A	609	SER	0	0.009	-0.014	59.968	0.000	0.000	0.000	0.000	0.000
338	A	610	LYS	1	0.991	1.018	62.210	0.020	0.020	0.000	0.000	0.000
339	A	611	LYS	1	1.011	1.000	64.845	0.020	0.020	0.000	0.000	0.000
340	A	612	THR	0	-0.030	-0.019	67.420	0.001	0.001	0.000	0.000	0.000
341	A	613	PHE	0	0.026	0.022	69.006	0.000	0.000	0.000	0.000	0.000
342	A	614	GLU	-1	-0.860	-0.939	68.344	-0.008	-0.008	0.000	0.000	0.000
343	A	615	ILE	0	0.018	0.007	72.172	0.000	0.000	0.000	0.000	0.000
344	A	616	SER	0	0.051	0.023	73.804	0.001	0.001	0.000	0.000	0.000
345	A	617	PRO	0	0.050	0.016	75.683	0.000	0.000	0.000	0.000	0.000
346	A	618	LYS	1	0.951	0.961	76.545	0.001	0.001	0.000	0.000	0.000
347	A	619	SER	0	0.026	0.030	76.003	0.000	0.000	0.000	0.000	0.000
348	A	620	PRO	0	0.016	0.010	78.863	0.000	0.000	0.000	0.000	0.000
349	A	621	ILE	0	0.036	0.004	78.759	0.000	0.000	0.000	0.000	0.000
350	A	622	ILE	0	-0.006	0.022	77.614	0.000	0.000	0.000	0.000	0.000
351	A	623	LYS	1	0.890	0.951	81.397	0.002	0.002	0.000	0.000	0.000
352	A	624	GLU	-1	-0.881	-0.948	84.293	-0.005	-0.005	0.000	0.000	0.000
353	A	625	LEU	0	0.025	0.006	81.512	0.000	0.000	0.000	0.000	0.000
354	A	626	LYS	1	0.798	0.923	84.379	0.003	0.003	0.000	0.000	0.000
355	A	627	LYS	1	0.880	0.953	86.229	0.004	0.004	0.000	0.000	0.000
356	A	628	ARG	1	0.999	1.008	88.752	0.006	0.006	0.000	0.000	0.000
357	A	629	VAL	0	-0.029	-0.005	85.979	0.000	0.000	0.000	0.000	0.000
358	A	630	ASP	-1	-0.996	-0.998	89.111	-0.005	-0.005	0.000	0.000	0.000
359	A	631	GLU	-1	-0.929	-0.978	91.410	-0.004	-0.004	0.000	0.000	0.000
360	A	632	GLY	0	-0.018	0.006	93.521	0.000	0.000	0.000	0.000	0.000
361	A	633	GLY	0	0.056	0.045	91.714	0.000	0.000	0.000	0.000	0.000
362	A	634	ALA	0	-0.047	-0.042	88.597	0.000	0.000	0.000	0.000	0.000
363	A	635	GLN	0	-0.071	-0.052	87.874	0.000	0.000	0.000	0.000	0.000
364	A	636	ASP	-1	-0.865	-0.903	89.700	-0.008	-0.008	0.000	0.000	0.000
365	A	637	LYS	1	0.938	0.942	88.309	0.009	0.009	0.000	0.000	0.000
366	A	638	THR	0	0.042	0.025	87.293	0.000	0.000	0.000	0.000	0.000
367	A	639	VAL	0	0.103	0.049	85.389	0.000	0.000	0.000	0.000	0.000
368	A	640	LYS	1	0.903	0.988	84.123	0.011	0.011	0.000	0.000	0.000
369	A	641	ASP	-1	-0.902	-0.970	82.653	-0.012	-0.012	0.000	0.000	0.000
370	A	642	LEU	0	0.017	0.011	81.751	0.000	0.000	0.000	0.000	0.000
371	A	643	THR	0	0.010	-0.022	79.425	0.000	0.000	0.000	0.000	0.000
372	A	644	LYS	1	0.842	0.928	76.930	0.014	0.014	0.000	0.000	0.000
373	A	645	LEU	0	-0.029	-0.014	76.871	-0.001	-0.001	0.000	0.000	0.000
374	A	646	LEU	0	0.022	-0.007	76.033	0.000	0.000	0.000	0.000	0.000
375	A	647	TYR	0	0.008	0.007	71.010	0.000	0.000	0.000	0.000	0.000
376	A	648	GLU	-1	-0.776	-0.921	72.236	-0.017	-0.017	0.000	0.000	0.000
377	A	649	THR	0	-0.025	-0.014	71.176	0.000	0.000	0.000	0.000	0.000
378	A	650	ALA	0	-0.014	0.009	70.241	0.000	0.000	0.000	0.000	0.000
379	A	651	LEU	0	-0.015	0.003	67.584	0.000	0.000	0.000	0.000	0.000
380	A	652	LEU	0	0.025	0.021	66.245	-0.001	-0.001	0.000	0.000	0.000
381	A	653	THR	0	0.002	0.008	65.704	0.000	0.000	0.000	0.000	0.000
382	A	654	SER	0	-0.057	-0.031	64.594	0.001	0.001	0.000	0.000	0.000
383	A	655	GLY	0	-0.014	-0.010	61.835	-0.001	-0.001	0.000	0.000	0.000
384	A	656	PHE	0	-0.030	0.000	61.746	-0.002	-0.002	0.000	0.000	0.000
385	A	657	SER	0	-0.047	-0.028	63.942	0.000	0.000	0.000	0.000	0.000
386	A	658	LEU	0	-0.038	-0.023	65.576	0.000	0.000	0.000	0.000	0.000
387	A	659	ASP	-1	-0.862	-0.924	68.949	-0.020	-0.020	0.000	0.000	0.000
388	A	660	GLU	-1	-0.925	-0.972	71.238	-0.021	-0.021	0.000	0.000	0.000
389	A	661	PRO	0	0.019	0.027	72.727	0.001	0.001	0.000	0.000	0.000
390	A	662	THR	0	0.041	-0.008	74.509	0.001	0.001	0.000	0.000	0.000
391	A	663	SER	0	0.045	0.020	76.191	0.001	0.001	0.000	0.000	0.000
392	A	664	PHE	0	0.021	-0.003	73.959	0.001	0.001	0.000	0.000	0.000
393	A	665	ALA	0	0.031	0.019	77.163	0.001	0.001	0.000	0.000	0.000
394	A	666	SER	0	-0.009	-0.010	78.646	0.001	0.001	0.000	0.000	0.000
395	A	667	ARG	1	0.833	0.921	79.588	0.014	0.014	0.000	0.000	0.000
396	A	668	ILE	0	0.064	0.049	76.508	0.001	0.001	0.000	0.000	0.000
397	A	669	ASN	0	0.004	0.006	80.969	0.000	0.000	0.000	0.000	0.000
398	A	670	ARG	1	0.869	0.930	83.706	0.012	0.012	0.000	0.000	0.000
399	A	671	LEU	0	-0.001	-0.005	83.081	0.000	0.000	0.000	0.000	0.000
400	A	672	ILE	0	0.024	0.020	80.989	0.000	0.000	0.000	0.000	0.000
401	A	673	SER	0	-0.003	-0.019	84.901	0.000	0.000	0.000	0.000	0.000
402	A	674	LEU	0	-0.051	-0.023	87.890	0.000	0.000	0.000	0.000	0.000
403	A	675	GLY	0	0.005	0.023	86.790	0.000	0.000	0.000	0.000	0.000
404	A	676	LEU	0	-0.071	-0.022	86.589	0.000	0.000	0.000	0.000	0.000
405	A	677	ASN	0	-0.009	0.003	89.686	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:273:THR)