FMO DATABASE

FMODB ID: Z657N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6787744.973938
FMO2-HF: Nuclear repulsion	6625718.78255
FMO2-HF: Total energy	-162026.191388
FMO2-MP2: Total energy	-162506.277287

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.
1.469	3.475	-0.028	-0.968	-1.01	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 : 0.008 / q_NPA : -0.006

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	0.034	0.032	3.827	-0.793	1.213	-0.028	-0.968	-1.010
4	A	276	LEU	0	0.071	0.050	5.736	0.413	0.413	0.000	0.000	0.000
5	A	277	TRP	0	0.008	-0.017	8.197	0.148	0.148	0.000	0.000	0.000
6	A	278	THR	0	-0.064	-0.049	7.975	0.141	0.141	0.000	0.000	0.000
7	A	279	ARG	1	0.713	0.827	5.866	-0.870	-0.870	0.000	0.000	0.000
8	A	280	ASN	0	0.056	0.045	9.837	-0.243	-0.243	0.000	0.000	0.000
9	A	281	PRO	0	0.087	0.032	13.181	0.066	0.066	0.000	0.000	0.000
10	A	282	SER	0	-0.081	-0.043	15.297	0.016	0.016	0.000	0.000	0.000
11	A	283	ASP	-1	-0.895	-0.965	10.839	1.248	1.248	0.000	0.000	0.000
12	A	284	ILE	0	-0.094	-0.018	10.232	0.167	0.167	0.000	0.000	0.000
13	A	285	THR	0	0.009	0.007	12.337	-0.041	-0.041	0.000	0.000	0.000
14	A	286	GLN	0	0.044	0.002	14.523	-0.034	-0.034	0.000	0.000	0.000
15	A	287	GLU	-1	-0.846	-0.905	15.133	0.196	0.196	0.000	0.000	0.000
16	A	288	GLU	-1	-0.773	-0.860	8.931	0.741	0.741	0.000	0.000	0.000
17	A	289	TYR	0	0.005	-0.031	12.331	-0.101	-0.101	0.000	0.000	0.000
18	A	290	ASN	0	-0.003	-0.004	14.570	-0.066	-0.066	0.000	0.000	0.000
19	A	291	ALA	0	0.035	0.015	12.605	-0.041	-0.041	0.000	0.000	0.000
20	A	292	PHE	0	-0.034	-0.007	9.800	-0.079	-0.079	0.000	0.000	0.000
21	A	293	TYR	0	-0.037	-0.067	13.219	-0.058	-0.058	0.000	0.000	0.000
22	A	294	LYS	1	0.854	0.913	16.888	0.019	0.019	0.000	0.000	0.000
23	A	295	SER	0	-0.124	-0.046	13.558	-0.043	-0.043	0.000	0.000	0.000
24	A	296	ILE	0	-0.033	-0.031	13.671	-0.040	-0.040	0.000	0.000	0.000
25	A	297	SER	0	-0.044	-0.021	17.054	0.006	0.006	0.000	0.000	0.000
26	A	298	ASN	0	-0.062	-0.023	20.369	0.005	0.005	0.000	0.000	0.000
27	A	299	ASP	-1	-0.765	-0.840	21.932	-0.053	-0.053	0.000	0.000	0.000
28	A	300	TRP	0	-0.027	-0.017	22.288	-0.002	-0.002	0.000	0.000	0.000
29	A	301	GLU	-1	-0.823	-0.896	23.809	-0.003	-0.003	0.000	0.000	0.000
30	A	302	ASP	-1	-0.886	-0.949	21.149	0.001	0.001	0.000	0.000	0.000
31	A	303	PRO	0	-0.034	-0.008	19.400	-0.006	-0.006	0.000	0.000	0.000
32	A	304	LEU	0	-0.018	-0.013	22.664	0.016	0.016	0.000	0.000	0.000
33	A	305	TYR	0	-0.015	-0.056	23.542	0.010	0.010	0.000	0.000	0.000
34	A	306	VAL	0	-0.015	0.009	17.404	-0.027	-0.027	0.000	0.000	0.000
35	A	307	LYS	1	0.902	0.972	20.796	-0.046	-0.046	0.000	0.000	0.000
36	A	308	HIS	0	-0.005	0.024	12.631	-0.019	-0.019	0.000	0.000	0.000
37	A	309	PHE	0	-0.014	-0.004	18.257	0.035	0.035	0.000	0.000	0.000
38	A	310	SER	0	0.002	-0.016	17.231	-0.016	-0.016	0.000	0.000	0.000
39	A	311	VAL	0	-0.094	-0.032	19.277	0.019	0.019	0.000	0.000	0.000
40	A	312	GLU	-1	-0.871	-0.941	19.566	0.125	0.125	0.000	0.000	0.000
41	A	313	GLY	0	-0.012	-0.006	23.023	0.003	0.003	0.000	0.000	0.000
42	A	314	GLN	0	-0.086	-0.040	25.863	-0.011	-0.011	0.000	0.000	0.000
43	A	315	LEU	0	-0.018	-0.013	24.460	-0.010	-0.010	0.000	0.000	0.000
44	A	316	GLU	-1	-0.871	-0.929	20.218	0.014	0.014	0.000	0.000	0.000
45	A	317	PHE	0	-0.048	-0.032	18.137	-0.037	-0.037	0.000	0.000	0.000
46	A	318	ARG	1	0.904	0.947	13.227	-0.083	-0.083	0.000	0.000	0.000
47	A	319	ALA	0	-0.009	-0.009	16.329	-0.056	-0.056	0.000	0.000	0.000
48	A	320	ILE	0	0.007	0.006	12.242	0.044	0.044	0.000	0.000	0.000
49	A	321	LEU	0	-0.053	-0.018	16.670	-0.043	-0.043	0.000	0.000	0.000
50	A	322	PHE	0	0.009	-0.023	15.318	0.022	0.022	0.000	0.000	0.000
51	A	323	ILE	0	-0.015	-0.007	21.119	-0.016	-0.016	0.000	0.000	0.000
52	A	324	PRO	0	0.046	0.023	24.470	0.012	0.012	0.000	0.000	0.000
53	A	325	LYS	1	0.905	0.961	25.208	-0.001	-0.001	0.000	0.000	0.000
54	A	326	ARG	1	0.883	0.918	28.484	0.025	0.025	0.000	0.000	0.000
55	A	327	ALA	0	0.014	0.009	29.053	-0.007	-0.007	0.000	0.000	0.000
56	A	328	PRO	0	-0.042	-0.015	26.752	-0.001	-0.001	0.000	0.000	0.000
57	A	329	PHE	0	-0.050	-0.031	27.441	-0.010	-0.010	0.000	0.000	0.000
58	A	330	ASP	-1	-0.829	-0.909	32.055	-0.053	-0.053	0.000	0.000	0.000
59	A	331	LEU	0	-0.027	-0.003	34.474	-0.005	-0.005	0.000	0.000	0.000
60	A	332	PHE	0	0.016	-0.014	35.782	0.005	0.005	0.000	0.000	0.000
61	A	333	GLU	-1	-0.853	-0.918	38.779	-0.051	-0.051	0.000	0.000	0.000
62	A	334	SER	0	0.011	0.019	34.514	-0.006	-0.006	0.000	0.000	0.000
63	A	335	LYS	1	0.881	0.938	34.584	0.091	0.091	0.000	0.000	0.000
64	A	336	LYS	1	0.862	0.896	33.854	0.094	0.094	0.000	0.000	0.000
65	A	337	LYS	1	0.926	0.978	28.867	0.139	0.139	0.000	0.000	0.000
66	A	338	LYS	1	0.883	0.933	26.577	0.202	0.202	0.000	0.000	0.000
67	A	339	ASN	0	-0.020	-0.018	23.708	-0.021	-0.021	0.000	0.000	0.000
68	A	340	ASN	0	0.040	0.024	20.329	0.019	0.019	0.000	0.000	0.000
69	A	341	ILE	0	-0.039	-0.007	18.863	-0.028	-0.028	0.000	0.000	0.000
70	A	342	LYS	1	0.827	0.902	14.075	0.475	0.475	0.000	0.000	0.000
71	A	343	LEU	0	-0.006	0.000	16.349	-0.004	-0.004	0.000	0.000	0.000
72	A	344	TYR	0	-0.020	-0.021	10.597	-0.023	-0.023	0.000	0.000	0.000
73	A	345	VAL	0	-0.012	-0.012	15.545	0.070	0.070	0.000	0.000	0.000
74	A	346	ARG	1	0.803	0.896	15.007	0.250	0.250	0.000	0.000	0.000
75	A	347	ARG	1	0.897	0.950	7.359	0.833	0.833	0.000	0.000	0.000
76	A	348	VAL	0	-0.032	-0.009	10.458	-0.232	-0.232	0.000	0.000	0.000
77	A	349	PHE	0	-0.042	-0.027	12.677	0.101	0.101	0.000	0.000	0.000
78	A	350	ILE	0	-0.023	-0.008	14.241	0.024	0.024	0.000	0.000	0.000
79	A	351	THR	0	0.021	0.001	18.054	0.030	0.030	0.000	0.000	0.000
80	A	352	ASP	-1	-0.807	-0.894	18.654	-0.384	-0.384	0.000	0.000	0.000
81	A	353	GLU	-1	-0.865	-0.926	20.405	-0.191	-0.191	0.000	0.000	0.000
82	A	354	ALA	0	-0.025	-0.007	22.265	0.011	0.011	0.000	0.000	0.000
83	A	355	GLU	-1	-0.925	-0.959	24.176	-0.133	-0.133	0.000	0.000	0.000
84	A	356	ASP	-1	-0.845	-0.928	27.372	-0.104	-0.104	0.000	0.000	0.000
85	A	357	LEU	0	0.006	0.002	21.087	0.009	0.009	0.000	0.000	0.000
86	A	358	ILE	0	-0.016	-0.020	24.513	0.011	0.011	0.000	0.000	0.000
87	A	359	PRO	0	0.019	0.025	27.384	-0.005	-0.005	0.000	0.000	0.000
88	A	360	GLU	-1	-0.730	-0.842	30.416	-0.086	-0.086	0.000	0.000	0.000
89	A	361	TRP	0	0.040	0.036	32.074	-0.002	-0.002	0.000	0.000	0.000
90	A	362	LEU	0	-0.008	-0.008	27.974	0.006	0.006	0.000	0.000	0.000
91	A	363	SER	0	-0.030	-0.023	27.465	-0.008	-0.008	0.000	0.000	0.000
92	A	364	PHE	0	-0.007	0.008	26.830	-0.015	-0.015	0.000	0.000	0.000
93	A	365	VAL	0	-0.012	0.009	22.612	-0.002	-0.002	0.000	0.000	0.000
94	A	366	LYS	1	0.920	0.953	20.060	0.138	0.138	0.000	0.000	0.000
95	A	367	GLY	0	0.064	0.024	16.925	0.025	0.025	0.000	0.000	0.000
96	A	368	VAL	0	-0.035	0.007	12.452	-0.036	-0.036	0.000	0.000	0.000
97	A	369	VAL	0	0.030	0.005	15.718	0.054	0.054	0.000	0.000	0.000
98	A	370	ASP	-1	-0.788	-0.873	12.205	-0.620	-0.620	0.000	0.000	0.000
99	A	371	SER	0	0.026	0.006	15.506	0.050	0.050	0.000	0.000	0.000
100	A	372	GLU	-1	-0.763	-0.906	15.351	-0.360	-0.360	0.000	0.000	0.000
101	A	373	ASP	-1	-0.848	-0.910	18.901	-0.125	-0.125	0.000	0.000	0.000
102	A	374	LEU	0	-0.028	-0.022	21.156	0.007	0.007	0.000	0.000	0.000
103	A	375	PRO	0	-0.014	0.010	22.034	-0.026	-0.026	0.000	0.000	0.000
104	A	376	LEU	0	0.027	0.010	18.866	-0.004	-0.004	0.000	0.000	0.000
105	A	377	ASN	0	-0.049	-0.029	23.281	0.013	0.013	0.000	0.000	0.000
106	A	378	LEU	0	0.047	0.032	26.437	0.013	0.013	0.000	0.000	0.000
107	A	379	SER	0	0.049	0.026	29.229	-0.002	-0.002	0.000	0.000	0.000
108	A	380	ARG	1	0.992	0.983	31.420	0.145	0.145	0.000	0.000	0.000
109	A	381	GLU	-1	-0.939	-0.964	33.005	-0.098	-0.098	0.000	0.000	0.000
110	A	382	MET	0	-0.007	0.002	31.858	0.010	0.010	0.000	0.000	0.000
111	A	383	LEU	0	0.074	0.029	32.241	-0.005	-0.005	0.000	0.000	0.000
112	A	384	GLN	0	-0.041	-0.021	29.741	0.002	0.002	0.000	0.000	0.000
113	A	385	GLN	0	-0.011	-0.007	27.438	-0.010	-0.010	0.000	0.000	0.000
114	A	386	ASN	0	0.072	0.028	28.251	-0.002	-0.002	0.000	0.000	0.000
115	A	387	LYS	1	0.919	0.962	30.271	0.082	0.082	0.000	0.000	0.000
116	A	388	ILE	0	0.058	0.032	25.210	0.007	0.007	0.000	0.000	0.000
117	A	389	MET	0	0.045	0.030	22.905	-0.002	-0.002	0.000	0.000	0.000
118	A	390	LYS	1	0.908	0.962	26.921	0.074	0.074	0.000	0.000	0.000
119	A	391	VAL	0	-0.038	-0.027	27.347	0.010	0.010	0.000	0.000	0.000
120	A	392	ILE	0	0.042	0.040	22.282	0.009	0.009	0.000	0.000	0.000
121	A	393	ARG	1	0.825	0.912	25.368	0.113	0.113	0.000	0.000	0.000
122	A	394	LYS	1	0.862	0.926	27.081	0.046	0.046	0.000	0.000	0.000
123	A	395	ASN	0	-0.034	-0.018	25.310	0.021	0.021	0.000	0.000	0.000
124	A	396	ILE	0	0.020	0.027	21.621	0.012	0.012	0.000	0.000	0.000
125	A	397	VAL	0	0.028	0.014	25.251	0.010	0.010	0.000	0.000	0.000
126	A	398	LYS	1	0.898	0.958	28.608	-0.016	-0.016	0.000	0.000	0.000
127	A	399	LYS	1	0.859	0.907	23.973	-0.042	-0.042	0.000	0.000	0.000
128	A	400	LEU	0	-0.008	-0.009	24.177	0.008	0.008	0.000	0.000	0.000
129	A	401	ILE	0	0.012	0.020	27.175	0.006	0.006	0.000	0.000	0.000
130	A	402	GLU	-1	-0.871	-0.920	26.519	0.056	0.056	0.000	0.000	0.000
131	A	403	ALA	0	0.001	0.000	26.024	0.009	0.009	0.000	0.000	0.000
132	A	404	PHE	0	0.014	-0.008	27.776	0.002	0.002	0.000	0.000	0.000
133	A	405	ASN	0	-0.012	-0.015	30.851	-0.001	-0.001	0.000	0.000	0.000
134	A	406	GLU	-1	-0.769	-0.848	26.351	0.093	0.093	0.000	0.000	0.000
135	A	407	ILE	0	-0.039	-0.016	27.627	0.003	0.003	0.000	0.000	0.000
136	A	408	ALA	0	-0.056	-0.044	31.105	0.001	0.001	0.000	0.000	0.000
137	A	409	GLU	-1	-0.978	-0.972	32.624	0.077	0.077	0.000	0.000	0.000
138	A	410	ASP	-1	-0.881	-0.925	32.301	0.064	0.064	0.000	0.000	0.000
139	A	411	SER	0	0.045	0.008	34.251	-0.005	-0.005	0.000	0.000	0.000
140	A	412	GLU	-1	-0.893	-0.936	34.557	0.041	0.041	0.000	0.000	0.000
141	A	413	GLN	0	-0.038	-0.018	27.244	-0.009	-0.009	0.000	0.000	0.000
142	A	414	PHE	0	-0.011	-0.021	32.249	-0.011	-0.011	0.000	0.000	0.000
143	A	415	GLU	-1	-0.857	-0.912	34.356	0.011	0.011	0.000	0.000	0.000
144	A	416	LYS	1	0.790	0.871	31.371	-0.030	-0.030	0.000	0.000	0.000
145	A	417	PHE	0	0.002	-0.003	29.777	-0.009	-0.009	0.000	0.000	0.000
146	A	418	TYR	0	-0.011	-0.021	32.605	-0.009	-0.009	0.000	0.000	0.000
147	A	419	SER	0	-0.028	-0.013	36.110	-0.005	-0.005	0.000	0.000	0.000
148	A	420	ALA	0	-0.077	-0.021	32.446	-0.005	-0.005	0.000	0.000	0.000
149	A	421	PHE	0	-0.005	-0.014	28.956	-0.009	-0.009	0.000	0.000	0.000
150	A	422	SER	0	0.052	0.041	34.180	-0.003	-0.003	0.000	0.000	0.000
151	A	423	LYS	1	0.852	0.920	37.354	0.049	0.049	0.000	0.000	0.000
152	A	424	ASN	0	-0.057	-0.043	32.504	0.000	0.000	0.000	0.000	0.000
153	A	425	ILE	0	0.024	0.020	33.513	-0.002	-0.002	0.000	0.000	0.000
154	A	426	LYS	1	0.819	0.895	36.450	0.019	0.019	0.000	0.000	0.000
155	A	427	LEU	0	0.007	0.007	36.550	0.000	0.000	0.000	0.000	0.000
156	A	428	GLY	0	0.041	-0.006	36.115	-0.001	-0.001	0.000	0.000	0.000
157	A	429	VAL	0	-0.021	-0.004	36.787	0.000	0.000	0.000	0.000	0.000
158	A	430	HIS	0	-0.044	-0.029	40.057	0.004	0.004	0.000	0.000	0.000
159	A	431	GLU	-1	-0.923	-0.940	37.540	-0.053	-0.053	0.000	0.000	0.000
160	A	432	ASP	-1	-0.876	-0.934	34.790	-0.036	-0.036	0.000	0.000	0.000
161	A	433	THR	0	0.040	-0.003	37.971	0.004	0.004	0.000	0.000	0.000
162	A	434	GLN	0	-0.054	-0.030	36.390	-0.001	-0.001	0.000	0.000	0.000
163	A	435	ASN	0	-0.071	-0.059	33.502	0.010	0.010	0.000	0.000	0.000
164	A	436	ARG	1	0.872	0.955	37.155	0.029	0.029	0.000	0.000	0.000
165	A	437	ALA	0	0.033	0.002	40.030	0.002	0.002	0.000	0.000	0.000
166	A	438	ALA	0	0.000	-0.006	36.596	0.003	0.003	0.000	0.000	0.000
167	A	439	LEU	0	0.016	0.010	34.070	0.002	0.002	0.000	0.000	0.000
168	A	440	ALA	0	0.044	0.029	37.752	0.001	0.001	0.000	0.000	0.000
169	A	441	LYS	1	0.821	0.923	39.729	-0.012	-0.012	0.000	0.000	0.000
170	A	442	LEU	0	-0.036	-0.018	34.275	0.003	0.003	0.000	0.000	0.000
171	A	443	LEU	0	-0.031	-0.006	38.400	-0.002	-0.002	0.000	0.000	0.000
172	A	444	ARG	1	0.867	0.931	39.364	-0.008	-0.008	0.000	0.000	0.000
173	A	445	TYR	0	-0.027	-0.024	43.102	-0.003	-0.003	0.000	0.000	0.000
174	A	446	ASN	0	0.053	0.055	46.421	0.000	0.000	0.000	0.000	0.000
175	A	447	SER	0	-0.058	-0.073	49.347	-0.001	-0.001	0.000	0.000	0.000
176	A	448	THR	0	-0.038	-0.019	52.502	0.001	0.001	0.000	0.000	0.000
177	A	449	LYS	1	0.825	0.910	54.483	-0.010	-0.010	0.000	0.000	0.000
178	A	450	SER	0	-0.058	-0.027	49.278	0.003	0.003	0.000	0.000	0.000
179	A	451	VAL	0	0.005	0.004	51.378	-0.002	-0.002	0.000	0.000	0.000
180	A	452	ASP	-1	-0.951	-0.973	48.510	0.009	0.009	0.000	0.000	0.000
181	A	453	GLU	-1	-0.802	-0.897	44.219	0.015	0.015	0.000	0.000	0.000
182	A	454	LEU	0	-0.077	-0.024	42.308	-0.003	-0.003	0.000	0.000	0.000
183	A	455	THR	0	0.026	0.015	45.262	0.004	0.004	0.000	0.000	0.000
184	A	456	SER	0	-0.058	-0.060	43.105	-0.003	-0.003	0.000	0.000	0.000
185	A	457	LEU	0	0.008	-0.003	44.397	0.000	0.000	0.000	0.000	0.000
186	A	458	THR	0	0.056	0.009	43.055	-0.001	-0.001	0.000	0.000	0.000
187	A	459	ASP	-1	-0.808	-0.871	45.402	0.024	0.024	0.000	0.000	0.000
188	A	460	TYR	0	-0.064	-0.056	47.915	0.000	0.000	0.000	0.000	0.000
189	A	461	VAL	0	-0.021	-0.026	49.295	-0.001	-0.001	0.000	0.000	0.000
190	A	462	THR	0	-0.032	-0.006	49.183	0.001	0.001	0.000	0.000	0.000
191	A	463	ARG	1	0.799	0.880	49.145	-0.015	-0.015	0.000	0.000	0.000
192	A	464	MET	0	-0.064	-0.010	53.308	-0.002	-0.002	0.000	0.000	0.000
193	A	465	PRO	0	-0.004	0.006	56.245	0.001	0.001	0.000	0.000	0.000
194	A	466	GLU	-1	-0.907	-0.972	58.815	0.017	0.017	0.000	0.000	0.000
195	A	467	HIS	0	-0.010	-0.007	60.619	0.000	0.000	0.000	0.000	0.000
196	A	468	GLN	0	-0.021	-0.006	56.426	-0.001	-0.001	0.000	0.000	0.000
197	A	469	LYS	1	0.967	0.982	58.996	-0.005	-0.005	0.000	0.000	0.000
198	A	470	ASN	0	-0.072	-0.044	56.234	0.000	0.000	0.000	0.000	0.000
199	A	471	ILE	0	0.022	0.028	50.360	0.001	0.001	0.000	0.000	0.000
200	A	472	TYR	0	-0.016	-0.032	54.335	-0.002	-0.002	0.000	0.000	0.000
201	A	473	TYR	0	-0.002	0.001	52.118	0.001	0.001	0.000	0.000	0.000
202	A	474	ILE	0	0.028	0.022	53.923	-0.001	-0.001	0.000	0.000	0.000
203	A	475	THR	0	-0.035	-0.015	51.650	0.000	0.000	0.000	0.000	0.000
204	A	476	GLY	0	-0.024	-0.024	53.124	0.001	0.001	0.000	0.000	0.000
205	A	477	GLU	-1	-0.862	-0.917	52.886	-0.021	-0.021	0.000	0.000	0.000
206	A	478	SER	0	0.010	0.003	51.839	0.000	0.000	0.000	0.000	0.000
207	A	479	LEU	0	0.085	0.044	51.174	0.000	0.000	0.000	0.000	0.000
208	A	480	LYS	1	0.982	0.981	53.407	0.010	0.010	0.000	0.000	0.000
209	A	481	ALA	0	-0.033	-0.011	56.199	0.001	0.001	0.000	0.000	0.000
210	A	482	VAL	0	0.013	0.011	54.160	0.000	0.000	0.000	0.000	0.000
211	A	483	GLU	-1	-0.880	-0.948	56.652	-0.002	-0.002	0.000	0.000	0.000
212	A	484	LYS	1	0.818	0.904	59.030	0.007	0.007	0.000	0.000	0.000
213	A	485	SER	0	0.004	0.020	60.472	0.000	0.000	0.000	0.000	0.000
214	A	486	PRO	0	0.076	0.035	62.437	0.001	0.001	0.000	0.000	0.000
215	A	487	PHE	0	-0.078	-0.050	61.997	0.000	0.000	0.000	0.000	0.000
216	A	488	LEU	0	0.011	0.010	58.403	0.001	0.001	0.000	0.000	0.000
217	A	489	ASP	-1	-0.883	-0.938	62.505	0.000	0.000	0.000	0.000	0.000
218	A	490	ALA	0	0.001	-0.009	65.701	0.001	0.001	0.000	0.000	0.000
219	A	491	LEU	0	0.022	0.011	60.619	0.001	0.001	0.000	0.000	0.000
220	A	492	LYS	1	0.966	0.992	60.953	-0.001	-0.001	0.000	0.000	0.000
221	A	493	ALA	0	-0.005	0.012	63.429	0.001	0.001	0.000	0.000	0.000
222	A	494	LYS	1	0.841	0.941	64.142	-0.004	-0.004	0.000	0.000	0.000
223	A	495	ASN	0	-0.048	-0.028	61.355	0.002	0.002	0.000	0.000	0.000
224	A	496	PHE	0	0.002	0.008	59.382	0.001	0.001	0.000	0.000	0.000
225	A	497	GLU	-1	-0.755	-0.843	52.184	0.009	0.009	0.000	0.000	0.000
226	A	498	VAL	0	-0.003	0.013	55.720	-0.001	-0.001	0.000	0.000	0.000
227	A	499	LEU	0	0.001	-0.013	49.077	0.000	0.000	0.000	0.000	0.000
228	A	500	PHE	0	0.000	-0.023	51.168	-0.001	-0.001	0.000	0.000	0.000
229	A	501	LEU	0	-0.038	-0.015	47.653	0.000	0.000	0.000	0.000	0.000
230	A	502	THR	0	0.006	-0.003	48.130	0.000	0.000	0.000	0.000	0.000
231	A	503	ASP	-1	-0.847	-0.907	44.198	-0.024	-0.024	0.000	0.000	0.000
232	A	504	PRO	0	0.007	-0.017	46.437	0.001	0.001	0.000	0.000	0.000
233	A	505	ILE	0	-0.007	-0.002	41.042	0.000	0.000	0.000	0.000	0.000
234	A	506	ASP	-1	-0.699	-0.814	44.909	-0.017	-0.017	0.000	0.000	0.000
235	A	507	GLU	-1	-0.744	-0.845	46.336	-0.019	-0.019	0.000	0.000	0.000
236	A	508	TYR	0	-0.018	-0.007	45.665	0.000	0.000	0.000	0.000	0.000
237	A	509	ALA	0	0.014	0.006	43.393	0.000	0.000	0.000	0.000	0.000
238	A	510	PHE	0	0.061	0.019	45.042	0.002	0.002	0.000	0.000	0.000
239	A	511	THR	0	-0.100	-0.058	47.984	0.001	0.001	0.000	0.000	0.000
240	A	512	GLN	0	-0.048	-0.027	44.810	0.002	0.002	0.000	0.000	0.000
241	A	513	LEU	0	-0.006	-0.005	43.832	0.000	0.000	0.000	0.000	0.000
242	A	514	LYS	1	0.795	0.915	46.557	0.021	0.021	0.000	0.000	0.000
243	A	515	GLU	-1	-0.824	-0.914	48.893	-0.002	-0.002	0.000	0.000	0.000
244	A	516	PHE	0	-0.025	0.005	43.836	-0.001	-0.001	0.000	0.000	0.000
245	A	517	GLU	-1	-0.828	-0.934	47.272	0.014	0.014	0.000	0.000	0.000
246	A	518	GLY	0	0.038	0.042	50.973	-0.001	-0.001	0.000	0.000	0.000
247	A	519	LYS	1	0.816	0.870	52.388	0.001	0.001	0.000	0.000	0.000
248	A	520	THR	0	-0.012	0.004	49.609	0.001	0.001	0.000	0.000	0.000
249	A	521	LEU	0	-0.068	-0.048	53.035	-0.002	-0.002	0.000	0.000	0.000
250	A	522	VAL	0	0.016	0.022	54.746	0.001	0.001	0.000	0.000	0.000
251	A	523	ASP	-1	-0.800	-0.901	56.614	-0.006	-0.006	0.000	0.000	0.000
252	A	524	ILE	0	0.001	0.003	57.424	0.000	0.000	0.000	0.000	0.000
253	A	525	THR	0	-0.064	-0.037	58.529	-0.001	-0.001	0.000	0.000	0.000
254	A	526	LYS	1	0.754	0.858	61.247	0.011	0.011	0.000	0.000	0.000
255	A	527	ASP	-1	-0.729	-0.853	62.122	-0.003	-0.003	0.000	0.000	0.000
256	A	528	PHE	0	-0.133	-0.101	63.136	-0.001	-0.001	0.000	0.000	0.000
257	A	529	GLU	-1	-0.787	-0.859	61.814	0.003	0.003	0.000	0.000	0.000
258	A	530	LEU	0	-0.007	0.002	63.741	0.000	0.000	0.000	0.000	0.000
259	A	531	GLU	-1	-0.741	-0.840	66.628	0.005	0.005	0.000	0.000	0.000
260	A	532	GLU	-1	-0.936	-1.014	69.299	0.000	0.000	0.000	0.000	0.000
261	A	533	THR	0	-0.055	-0.034	70.052	0.000	0.000	0.000	0.000	0.000
262	A	534	ASP	-1	-0.886	-0.963	71.794	0.005	0.005	0.000	0.000	0.000
263	A	535	GLU	-1	-0.917	-0.943	73.866	0.005	0.005	0.000	0.000	0.000
264	A	536	GLU	-1	-0.869	-0.934	74.451	0.002	0.002	0.000	0.000	0.000
265	A	537	LYS	1	0.760	0.890	72.057	-0.001	-0.001	0.000	0.000	0.000
266	A	538	ALA	0	0.018	0.023	75.071	-0.001	-0.001	0.000	0.000	0.000
267	A	539	GLU	-1	-0.994	-0.996	78.819	0.002	0.002	0.000	0.000	0.000
268	A	540	ARG	1	0.817	0.900	72.489	-0.002	-0.002	0.000	0.000	0.000
269	A	541	GLU	-1	-0.846	-0.911	76.063	-0.001	-0.001	0.000	0.000	0.000
270	A	542	LYS	1	0.901	0.952	79.707	-0.001	-0.001	0.000	0.000	0.000
271	A	543	GLU	-1	-0.826	-0.896	79.756	-0.001	-0.001	0.000	0.000	0.000
272	A	544	ILE	0	-0.001	-0.027	75.681	-0.001	-0.001	0.000	0.000	0.000
273	A	545	LYS	1	0.839	0.910	79.873	0.003	0.003	0.000	0.000	0.000
274	A	546	GLU	-1	-0.852	-0.920	82.906	-0.002	-0.002	0.000	0.000	0.000
275	A	547	TYR	0	-0.005	-0.010	81.006	0.000	0.000	0.000	0.000	0.000
276	A	548	GLU	-1	-0.794	-0.855	80.887	-0.005	-0.005	0.000	0.000	0.000
277	A	549	PRO	0	-0.025	-0.023	82.774	-0.001	-0.001	0.000	0.000	0.000
278	A	550	LEU	0	0.039	0.026	81.759	0.000	0.000	0.000	0.000	0.000
279	A	551	THR	0	-0.034	-0.019	78.252	-0.001	-0.001	0.000	0.000	0.000
280	A	552	LYS	1	0.857	0.909	80.107	0.005	0.005	0.000	0.000	0.000
281	A	553	ALA	0	0.058	0.040	82.155	-0.001	-0.001	0.000	0.000	0.000
282	A	554	LEU	0	0.005	-0.013	78.985	-0.001	-0.001	0.000	0.000	0.000
283	A	555	LYS	1	0.881	0.923	75.014	0.011	0.011	0.000	0.000	0.000
284	A	556	GLU	-1	-0.926	-0.956	79.203	-0.011	-0.011	0.000	0.000	0.000
285	A	557	ILE	0	-0.135	-0.050	80.543	0.000	0.000	0.000	0.000	0.000
286	A	558	LEU	0	-0.056	-0.031	75.303	-0.001	-0.001	0.000	0.000	0.000
287	A	559	GLY	0	0.026	0.028	76.752	-0.001	-0.001	0.000	0.000	0.000
288	A	560	ASP	-1	-0.871	-0.946	73.876	-0.015	-0.015	0.000	0.000	0.000
289	A	561	GLN	0	-0.147	-0.059	72.272	-0.001	-0.001	0.000	0.000	0.000
290	A	562	VAL	0	-0.062	-0.030	71.081	0.000	0.000	0.000	0.000	0.000
291	A	563	GLU	-1	-0.779	-0.858	69.286	-0.015	-0.015	0.000	0.000	0.000
292	A	564	LYS	1	0.867	0.912	69.102	0.010	0.010	0.000	0.000	0.000
293	A	565	VAL	0	0.028	0.032	72.672	0.000	0.000	0.000	0.000	0.000
294	A	566	VAL	0	-0.032	-0.026	71.185	0.000	0.000	0.000	0.000	0.000
295	A	567	VAL	0	0.034	0.029	74.582	0.000	0.000	0.000	0.000	0.000
296	A	568	SER	0	-0.090	-0.068	69.507	0.000	0.000	0.000	0.000	0.000
297	A	569	TYR	0	-0.006	-0.046	71.754	0.000	0.000	0.000	0.000	0.000
298	A	570	LYS	1	0.889	0.955	65.797	0.005	0.005	0.000	0.000	0.000
299	A	571	LEU	0	-0.001	0.006	67.591	0.000	0.000	0.000	0.000	0.000
300	A	572	LEU	0	-0.001	0.007	69.021	0.000	0.000	0.000	0.000	0.000
301	A	573	ASP	-1	-0.941	-0.977	71.186	-0.001	-0.001	0.000	0.000	0.000
302	A	574	ALA	0	0.074	0.043	71.239	0.000	0.000	0.000	0.000	0.000
303	A	575	PRO	0	-0.043	-0.035	73.239	0.000	0.000	0.000	0.000	0.000
304	A	576	ALA	0	0.023	-0.004	73.484	0.000	0.000	0.000	0.000	0.000
305	A	577	ALA	0	0.021	0.019	67.992	0.000	0.000	0.000	0.000	0.000
306	A	578	ILE	0	-0.019	-0.010	66.029	0.000	0.000	0.000	0.000	0.000
307	A	579	ARG	1	0.845	0.914	63.556	0.006	0.006	0.000	0.000	0.000
308	A	580	THR	0	0.060	0.025	60.521	0.000	0.000	0.000	0.000	0.000
309	A	581	GLY	0	-0.088	-0.044	62.929	0.001	0.001	0.000	0.000	0.000
310	A	582	GLN	0	0.051	0.025	59.551	-0.001	-0.001	0.000	0.000	0.000
311	A	583	PHE	0	-0.036	-0.034	57.283	0.000	0.000	0.000	0.000	0.000
312	A	584	GLY	0	0.033	0.014	57.909	-0.001	-0.001	0.000	0.000	0.000
313	A	585	TRP	0	-0.035	-0.013	51.705	0.001	0.001	0.000	0.000	0.000
314	A	586	SER	0	-0.018	-0.040	54.597	0.001	0.001	0.000	0.000	0.000
315	A	587	ALA	0	0.061	0.025	57.268	-0.001	-0.001	0.000	0.000	0.000
316	A	588	ASN	0	0.050	0.019	52.613	-0.001	-0.001	0.000	0.000	0.000
317	A	589	MET	0	0.021	0.039	50.470	-0.002	-0.002	0.000	0.000	0.000
318	A	590	GLU	-1	-0.807	-0.899	55.072	-0.022	-0.022	0.000	0.000	0.000
319	A	591	ARG	1	0.778	0.864	56.613	0.018	0.018	0.000	0.000	0.000
320	A	592	ILE	0	-0.003	0.007	51.658	-0.001	-0.001	0.000	0.000	0.000
321	A	593	MET	0	-0.017	-0.017	54.523	-0.002	-0.002	0.000	0.000	0.000
322	A	594	LYS	1	0.870	0.938	56.281	0.020	0.020	0.000	0.000	0.000
323	A	595	ALA	0	-0.007	0.002	56.889	0.000	0.000	0.000	0.000	0.000
324	A	596	GLN	0	-0.037	-0.022	53.924	0.000	0.000	0.000	0.000	0.000
325	A	597	ALA	0	0.035	0.023	57.152	-0.001	-0.001	0.000	0.000	0.000
326	A	598	LEU	0	-0.058	-0.012	60.352	0.000	0.000	0.000	0.000	0.000
327	A	599	ARG	1	0.883	0.942	53.342	0.036	0.036	0.000	0.000	0.000
328	A	600	ASP	-1	-0.865	-0.931	55.946	-0.042	-0.042	0.000	0.000	0.000
329	A	601	SER	0	-0.033	-0.015	58.746	0.002	0.002	0.000	0.000	0.000
330	A	602	SER	0	-0.061	-0.039	60.668	-0.001	-0.001	0.000	0.000	0.000
331	A	603	MET	0	-0.005	0.003	57.496	0.000	0.000	0.000	0.000	0.000
332	A	604	SER	0	0.044	0.017	61.366	0.001	0.001	0.000	0.000	0.000
333	A	605	SER	0	-0.066	-0.017	60.618	0.002	0.002	0.000	0.000	0.000
334	A	606	TYR	0	0.033	-0.001	60.807	-0.001	-0.001	0.000	0.000	0.000
335	A	607	MET	0	0.007	0.033	57.335	0.001	0.001	0.000	0.000	0.000
336	A	608	SER	0	0.002	-0.016	58.768	0.000	0.000	0.000	0.000	0.000
337	A	609	SER	0	0.016	0.001	59.972	0.000	0.000	0.000	0.000	0.000
338	A	610	LYS	1	0.857	0.928	62.212	0.017	0.017	0.000	0.000	0.000
339	A	611	LYS	1	0.924	0.951	63.781	0.019	0.019	0.000	0.000	0.000
340	A	612	THR	0	-0.052	-0.023	67.417	0.001	0.001	0.000	0.000	0.000
341	A	613	PHE	0	0.038	0.025	68.999	0.000	0.000	0.000	0.000	0.000
342	A	614	GLU	-1	-0.824	-0.886	67.913	-0.006	-0.006	0.000	0.000	0.000
343	A	615	ILE	0	0.020	0.005	72.161	0.000	0.000	0.000	0.000	0.000
344	A	616	SER	0	0.045	0.017	73.808	0.001	0.001	0.000	0.000	0.000
345	A	617	PRO	0	0.029	0.009	75.666	0.000	0.000	0.000	0.000	0.000
346	A	618	LYS	1	0.962	0.979	76.471	-0.001	-0.001	0.000	0.000	0.000
347	A	619	SER	0	0.044	0.038	75.969	0.000	0.000	0.000	0.000	0.000
348	A	620	PRO	0	0.025	0.009	78.842	0.000	0.000	0.000	0.000	0.000
349	A	621	ILE	0	0.024	0.007	79.100	0.000	0.000	0.000	0.000	0.000
350	A	622	ILE	0	-0.005	0.013	77.716	0.000	0.000	0.000	0.000	0.000
351	A	623	LYS	1	0.861	0.925	81.381	0.001	0.001	0.000	0.000	0.000
352	A	624	GLU	-1	-0.801	-0.883	84.275	-0.004	-0.004	0.000	0.000	0.000
353	A	625	LEU	0	0.001	-0.005	81.497	0.000	0.000	0.000	0.000	0.000
354	A	626	LYS	1	0.817	0.919	84.594	0.002	0.002	0.000	0.000	0.000
355	A	627	LYS	1	0.829	0.912	86.216	0.003	0.003	0.000	0.000	0.000
356	A	628	ARG	1	0.920	0.942	88.614	0.005	0.005	0.000	0.000	0.000
357	A	629	VAL	0	-0.026	-0.009	86.062	0.000	0.000	0.000	0.000	0.000
358	A	630	ASP	-1	-0.941	-0.947	89.181	-0.004	-0.004	0.000	0.000	0.000
359	A	631	GLU	-1	-0.930	-0.976	91.399	-0.003	-0.003	0.000	0.000	0.000
360	A	632	GLY	0	-0.003	0.014	93.536	0.000	0.000	0.000	0.000	0.000
361	A	633	GLY	0	0.019	0.022	91.702	0.000	0.000	0.000	0.000	0.000
362	A	634	ALA	0	-0.034	-0.037	88.588	0.000	0.000	0.000	0.000	0.000
363	A	635	GLN	0	-0.069	-0.050	87.868	0.000	0.000	0.000	0.000	0.000
364	A	636	ASP	-1	-0.818	-0.910	89.694	-0.007	-0.007	0.000	0.000	0.000
365	A	637	LYS	1	0.961	0.982	88.300	0.008	0.008	0.000	0.000	0.000
366	A	638	THR	0	-0.016	0.002	87.283	0.000	0.000	0.000	0.000	0.000
367	A	639	VAL	0	0.075	0.036	85.670	0.000	0.000	0.000	0.000	0.000
368	A	640	LYS	1	0.903	0.960	83.997	0.009	0.009	0.000	0.000	0.000
369	A	641	ASP	-1	-0.755	-0.873	82.644	-0.011	-0.011	0.000	0.000	0.000
370	A	642	LEU	0	0.008	0.018	81.739	0.000	0.000	0.000	0.000	0.000
371	A	643	THR	0	0.025	0.005	79.407	0.000	0.000	0.000	0.000	0.000
372	A	644	LYS	1	0.850	0.919	75.670	0.014	0.014	0.000	0.000	0.000
373	A	645	LEU	0	0.002	0.004	76.861	0.000	0.000	0.000	0.000	0.000
374	A	646	LEU	0	-0.006	-0.008	76.020	0.000	0.000	0.000	0.000	0.000
375	A	647	TYR	0	0.022	0.012	70.924	0.000	0.000	0.000	0.000	0.000
376	A	648	GLU	-1	-0.762	-0.892	72.225	-0.014	-0.014	0.000	0.000	0.000
377	A	649	THR	0	-0.029	-0.027	71.163	0.000	0.000	0.000	0.000	0.000
378	A	650	ALA	0	0.000	0.015	70.279	0.000	0.000	0.000	0.000	0.000
379	A	651	LEU	0	-0.012	0.013	67.444	0.000	0.000	0.000	0.000	0.000
380	A	652	LEU	0	0.016	0.016	66.232	-0.001	-0.001	0.000	0.000	0.000
381	A	653	THR	0	0.000	0.003	65.688	0.000	0.000	0.000	0.000	0.000
382	A	654	SER	0	-0.077	-0.052	64.596	0.001	0.001	0.000	0.000	0.000
383	A	655	GLY	0	-0.015	0.003	61.802	-0.001	-0.001	0.000	0.000	0.000
384	A	656	PHE	0	-0.039	-0.023	61.734	-0.001	-0.001	0.000	0.000	0.000
385	A	657	SER	0	-0.012	-0.004	63.996	0.000	0.000	0.000	0.000	0.000
386	A	658	LEU	0	-0.026	-0.025	65.566	0.000	0.000	0.000	0.000	0.000
387	A	659	ASP	-1	-0.899	-0.947	68.942	-0.018	-0.018	0.000	0.000	0.000
388	A	660	GLU	-1	-0.936	-0.974	71.081	-0.019	-0.019	0.000	0.000	0.000
389	A	661	PRO	0	0.012	0.015	72.483	0.001	0.001	0.000	0.000	0.000
390	A	662	THR	0	0.037	-0.004	74.500	0.001	0.001	0.000	0.000	0.000
391	A	663	SER	0	0.016	0.007	76.994	0.001	0.001	0.000	0.000	0.000
392	A	664	PHE	0	0.047	0.028	73.432	0.001	0.001	0.000	0.000	0.000
393	A	665	ALA	0	0.012	0.005	77.152	0.001	0.001	0.000	0.000	0.000
394	A	666	SER	0	0.002	-0.007	78.633	0.001	0.001	0.000	0.000	0.000
395	A	667	ARG	1	0.805	0.889	79.574	0.012	0.012	0.000	0.000	0.000
396	A	668	ILE	0	0.045	0.040	76.336	0.001	0.001	0.000	0.000	0.000
397	A	669	ASN	0	0.008	0.010	80.953	0.000	0.000	0.000	0.000	0.000
398	A	670	ARG	1	0.792	0.871	83.689	0.011	0.011	0.000	0.000	0.000
399	A	671	LEU	0	-0.027	-0.018	82.516	0.000	0.000	0.000	0.000	0.000
400	A	672	ILE	0	0.035	0.020	80.839	0.000	0.000	0.000	0.000	0.000
401	A	673	SER	0	-0.008	-0.016	84.880	0.000	0.000	0.000	0.000	0.000
402	A	674	LEU	0	-0.050	-0.020	87.860	0.000	0.000	0.000	0.000	0.000
403	A	675	GLY	0	0.004	0.020	86.766	0.000	0.000	0.000	0.000	0.000
404	A	676	LEU	0	-0.081	-0.025	86.360	0.000	0.000	0.000	0.000	0.000
405	A	677	ASN	0	0.003	0.005	89.662	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)