FMO DATABASE

FMODB ID: 6N16Z

Calculation Name: 2BLL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BLL

Chain ID: A

ChEMBL ID:

UniProt ID: P77398

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	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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5576773.982857
FMO2-HF: Nuclear repulsion	5442739.48791
FMO2-HF: Total energy	-134034.494947
FMO2-MP2: Total energy	-134427.524633

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:316:MET)

Summations of interaction energy for fragment #1(A:316:MET)

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.
-16.626	-7.047	10.815	-7.256	-13.138	-0.053

Interaction energy analysis for fragmet #1(A:316:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.004

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	318	VAL	0	0.052	0.011	2.745	-0.182	2.324	0.272	-0.890	-1.889	0.003
4	A	319	LEU	0	-0.050	-0.033	4.637	-0.168	-0.096	-0.001	-0.013	-0.058	0.000
5	A	320	ILE	0	0.018	0.007	8.297	0.074	0.074	0.000	0.000	0.000	0.000
6	A	321	LEU	0	-0.010	-0.009	10.752	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	322	GLY	0	0.022	-0.004	14.124	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	323	VAL	0	-0.034	-0.005	12.997	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	324	ASN	0	-0.025	-0.013	15.244	-0.082	-0.082	0.000	0.000	0.000	0.000
10	A	325	GLY	0	0.031	0.005	18.036	0.024	0.024	0.000	0.000	0.000	0.000
11	A	326	PHE	0	0.000	0.031	18.328	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	327	ILE	0	0.047	0.017	13.752	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	328	GLY	0	0.021	0.021	13.458	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	329	ASN	0	-0.009	-0.022	13.694	-0.119	-0.119	0.000	0.000	0.000	0.000
15	A	330	HIS	0	-0.020	-0.019	15.262	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	331	LEU	0	0.008	0.002	8.756	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	332	THR	0	-0.051	-0.032	10.481	-0.228	-0.228	0.000	0.000	0.000	0.000
18	A	333	GLU	-1	-0.870	-0.912	11.249	-0.872	-0.872	0.000	0.000	0.000	0.000
19	A	334	ARG	1	0.800	0.888	10.451	1.153	1.153	0.000	0.000	0.000	0.000
20	A	335	LEU	0	-0.005	-0.016	5.540	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	336	LEU	0	-0.075	-0.044	7.737	-0.317	-0.317	0.000	0.000	0.000	0.000
22	A	337	ARG	1	0.779	0.880	9.950	0.982	0.982	0.000	0.000	0.000	0.000
23	A	338	GLU	-1	-0.833	-0.899	6.981	-1.487	-1.487	0.000	0.000	0.000	0.000
24	A	339	ASP	-1	-0.938	-0.961	7.871	-1.556	-1.556	0.000	0.000	0.000	0.000
25	A	340	HIS	0	-0.094	-0.047	3.157	0.498	1.164	0.034	-0.141	-0.558	0.000
26	A	341	TYR	0	-0.031	-0.052	2.163	-12.584	-9.190	5.706	-3.460	-5.641	-0.042
27	A	342	GLU	-1	-0.878	-0.906	3.747	2.229	3.018	0.001	-0.203	-0.587	0.000
28	A	343	VAL	0	0.019	0.008	5.538	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	344	TYR	0	-0.052	-0.041	6.914	0.531	0.531	0.000	0.000	0.000	0.000
30	A	345	GLY	0	0.048	0.018	10.012	0.036	0.036	0.000	0.000	0.000	0.000
31	A	346	LEU	0	-0.047	-0.023	12.652	0.039	0.039	0.000	0.000	0.000	0.000
32	A	347	ASP	-1	-0.764	-0.857	15.176	0.021	0.021	0.000	0.000	0.000	0.000
33	A	348	ILE	0	0.033	0.018	18.662	0.018	0.018	0.000	0.000	0.000	0.000
34	A	349	GLY	0	0.028	0.018	21.520	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	350	SER	0	0.002	-0.015	20.286	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	351	ASP	-1	-0.827	-0.896	21.229	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	352	ALA	0	0.026	0.011	20.634	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	353	ILE	0	-0.035	-0.017	16.028	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	354	SER	0	0.023	0.013	18.643	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	355	ARG	1	0.848	0.917	18.401	0.329	0.329	0.000	0.000	0.000	0.000
41	A	356	PHE	0	0.006	-0.005	14.901	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	357	LEU	0	-0.018	0.005	15.820	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	358	ASN	0	-0.013	0.002	17.564	0.033	0.033	0.000	0.000	0.000	0.000
44	A	359	HIS	0	0.031	0.015	11.223	0.051	0.051	0.000	0.000	0.000	0.000
45	A	360	PRO	0	0.012	0.006	12.332	0.038	0.038	0.000	0.000	0.000	0.000
46	A	361	HIS	1	0.856	0.908	7.566	0.748	0.748	0.000	0.000	0.000	0.000
47	A	362	PHE	0	0.053	0.043	8.780	-0.197	-0.197	0.000	0.000	0.000	0.000
48	A	363	HIS	1	0.766	0.859	8.490	0.010	0.010	0.000	0.000	0.000	0.000
49	A	364	PHE	0	0.050	0.034	12.901	0.016	0.016	0.000	0.000	0.000	0.000
50	A	365	VAL	0	-0.097	-0.056	13.484	0.084	0.084	0.000	0.000	0.000	0.000
51	A	366	GLU	-1	-0.823	-0.904	16.441	0.111	0.111	0.000	0.000	0.000	0.000
52	A	367	GLY	0	-0.011	-0.047	19.309	0.053	0.053	0.000	0.000	0.000	0.000
53	A	368	ASP	-1	-0.795	-0.902	20.217	0.140	0.140	0.000	0.000	0.000	0.000
54	A	369	ILE	0	-0.024	-0.017	18.028	0.021	0.021	0.000	0.000	0.000	0.000
55	A	370	SER	0	-0.009	-0.029	20.969	0.006	0.006	0.000	0.000	0.000	0.000
56	A	371	ILE	0	-0.058	0.002	24.290	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	372	HIS	0	-0.004	-0.007	21.122	0.020	0.020	0.000	0.000	0.000	0.000
58	A	373	SER	0	0.064	0.034	21.976	0.014	0.014	0.000	0.000	0.000	0.000
59	A	374	GLU	-1	-0.924	-0.973	20.270	0.407	0.407	0.000	0.000	0.000	0.000
60	A	375	TRP	0	0.025	0.007	17.825	0.116	0.116	0.000	0.000	0.000	0.000
61	A	376	ILE	0	0.035	0.015	15.765	0.068	0.068	0.000	0.000	0.000	0.000
62	A	377	GLU	-1	-0.777	-0.844	15.226	0.681	0.681	0.000	0.000	0.000	0.000
63	A	378	TYR	0	-0.012	-0.006	14.857	0.184	0.184	0.000	0.000	0.000	0.000
64	A	379	HIS	1	0.843	0.933	11.983	-0.544	-0.544	0.000	0.000	0.000	0.000
65	A	380	VAL	0	0.067	0.035	10.768	0.216	0.216	0.000	0.000	0.000	0.000
66	A	381	LYS	1	0.940	0.978	10.375	-0.585	-0.585	0.000	0.000	0.000	0.000
67	A	382	LYS	1	0.805	0.908	9.361	-0.977	-0.977	0.000	0.000	0.000	0.000
68	A	383	CYS	0	-0.054	-0.016	6.438	0.177	0.177	0.000	0.000	0.000	0.000
69	A	384	ASP	-1	-0.826	-0.897	2.664	6.227	7.095	4.516	-2.285	-3.098	-0.015
70	A	385	VAL	0	0.000	0.003	3.117	-1.843	-0.880	0.288	-0.228	-1.023	0.001
71	A	386	VAL	0	-0.002	-0.003	5.551	-0.907	-0.925	-0.001	-0.009	0.028	0.000
72	A	387	LEU	0	0.021	0.026	8.795	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	388	PRO	0	-0.006	-0.021	10.825	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	389	LEU	0	0.011	0.008	13.463	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	390	VAL	0	-0.011	0.014	16.445	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	391	ALA	0	-0.007	-0.016	19.506	0.028	0.028	0.000	0.000	0.000	0.000
77	A	392	ILE	0	-0.037	-0.013	22.552	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	393	ALA	0	0.002	-0.009	25.062	0.006	0.006	0.000	0.000	0.000	0.000
79	A	394	THR	0	0.048	0.031	26.957	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	395	PRO	0	0.016	-0.006	30.230	0.007	0.007	0.000	0.000	0.000	0.000
81	A	396	ILE	0	0.001	-0.001	32.985	0.005	0.005	0.000	0.000	0.000	0.000
82	A	397	GLU	-1	-0.767	-0.878	31.659	0.033	0.033	0.000	0.000	0.000	0.000
83	A	398	TYR	0	-0.068	-0.017	29.293	0.007	0.007	0.000	0.000	0.000	0.000
84	A	399	THR	0	-0.068	-0.040	33.758	0.003	0.003	0.000	0.000	0.000	0.000
85	A	400	ARG	1	0.840	0.911	36.299	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	401	ASN	0	-0.048	-0.038	33.693	0.008	0.008	0.000	0.000	0.000	0.000
87	A	402	PRO	0	0.050	0.033	33.378	0.005	0.005	0.000	0.000	0.000	0.000
88	A	403	LEU	0	0.000	0.001	32.609	0.005	0.005	0.000	0.000	0.000	0.000
89	A	404	ARG	1	0.962	0.981	26.725	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	405	VAL	0	-0.030	-0.027	28.310	0.007	0.007	0.000	0.000	0.000	0.000
91	A	406	PHE	0	-0.031	-0.007	27.705	0.009	0.009	0.000	0.000	0.000	0.000
92	A	407	GLU	-1	-0.817	-0.910	27.718	0.127	0.127	0.000	0.000	0.000	0.000
93	A	408	LEU	0	-0.049	-0.018	23.201	0.020	0.020	0.000	0.000	0.000	0.000
94	A	409	ASP	-1	-0.795	-0.907	23.333	0.115	0.115	0.000	0.000	0.000	0.000
95	A	410	PHE	0	-0.056	-0.040	23.022	0.019	0.019	0.000	0.000	0.000	0.000
96	A	411	GLU	-1	-0.915	-0.967	23.711	0.188	0.188	0.000	0.000	0.000	0.000
97	A	412	GLU	-1	-0.769	-0.846	22.372	0.249	0.249	0.000	0.000	0.000	0.000
98	A	413	ASN	0	-0.077	-0.057	18.570	0.067	0.067	0.000	0.000	0.000	0.000
99	A	414	LEU	0	0.014	0.028	18.981	0.052	0.052	0.000	0.000	0.000	0.000
100	A	415	ARG	1	0.764	0.868	20.196	-0.267	-0.267	0.000	0.000	0.000	0.000
101	A	416	ILE	0	0.022	0.012	14.778	0.058	0.058	0.000	0.000	0.000	0.000
102	A	417	ILE	0	0.026	0.016	15.508	0.108	0.108	0.000	0.000	0.000	0.000
103	A	418	ARG	1	0.938	0.961	16.129	-0.248	-0.248	0.000	0.000	0.000	0.000
104	A	419	TYR	0	0.005	0.000	15.485	0.014	0.014	0.000	0.000	0.000	0.000
105	A	420	CYS	0	-0.038	-0.013	11.928	0.120	0.120	0.000	0.000	0.000	0.000
106	A	421	VAL	0	0.043	0.032	13.029	0.084	0.084	0.000	0.000	0.000	0.000
107	A	422	LYS	1	0.836	0.927	15.667	-0.546	-0.546	0.000	0.000	0.000	0.000
108	A	423	TYR	0	-0.159	-0.128	12.747	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	424	ARG	1	0.928	0.967	11.620	-0.665	-0.665	0.000	0.000	0.000	0.000
110	A	425	LYS	1	0.821	0.923	7.834	-2.457	-2.457	0.000	0.000	0.000	0.000
111	A	426	ARG	1	0.857	0.939	5.717	-0.959	-0.959	0.000	0.000	0.000	0.000
112	A	427	ILE	0	-0.026	-0.021	8.180	0.243	0.243	0.000	0.000	0.000	0.000
113	A	428	ILE	0	0.017	0.004	7.409	-0.143	-0.143	0.000	0.000	0.000	0.000
114	A	429	PHE	0	0.026	-0.010	11.273	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	430	PRO	0	0.004	0.035	14.734	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	431	SER	0	-0.001	-0.019	17.170	0.009	0.009	0.000	0.000	0.000	0.000
117	A	432	THR	0	0.018	-0.014	20.385	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	433	SER	0	0.033	0.020	23.297	0.008	0.008	0.000	0.000	0.000	0.000
119	A	434	GLU	-1	-0.796	-0.896	25.796	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	435	VAL	0	-0.033	0.010	25.091	0.004	0.004	0.000	0.000	0.000	0.000
121	A	436	TYR	0	0.005	-0.002	24.492	0.010	0.010	0.000	0.000	0.000	0.000
122	A	437	GLY	0	0.003	0.007	30.208	0.001	0.001	0.000	0.000	0.000	0.000
123	A	438	MET	0	-0.093	-0.065	32.960	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	439	CYS	0	-0.020	0.026	32.257	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	440	SER	0	0.040	0.011	34.990	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	441	ASP	-1	-0.837	-0.881	33.240	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	442	LYS	1	0.933	0.946	34.650	0.057	0.057	0.000	0.000	0.000	0.000
128	A	443	TYR	0	-0.016	-0.012	29.667	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	444	PHE	0	-0.029	-0.020	28.343	0.005	0.005	0.000	0.000	0.000	0.000
130	A	445	ASP	-1	-0.701	-0.814	26.774	-0.086	-0.086	0.000	0.000	0.000	0.000
131	A	446	GLU	-1	-0.817	-0.918	21.819	-0.084	-0.084	0.000	0.000	0.000	0.000
132	A	447	ASP	-1	-0.841	-0.898	22.834	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	448	HIS	0	-0.081	-0.046	25.636	0.008	0.008	0.000	0.000	0.000	0.000
134	A	449	SER	0	-0.047	-0.041	29.123	0.000	0.000	0.000	0.000	0.000	0.000
135	A	450	ASN	0	-0.031	-0.009	30.352	0.013	0.013	0.000	0.000	0.000	0.000
136	A	451	LEU	0	-0.006	-0.003	28.033	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	452	ILE	0	-0.027	-0.004	32.400	0.005	0.005	0.000	0.000	0.000	0.000
138	A	453	VAL	0	0.002	0.010	33.357	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	454	GLY	0	0.002	-0.008	36.359	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	455	PRO	0	0.001	-0.013	39.029	0.004	0.004	0.000	0.000	0.000	0.000
141	A	456	VAL	0	0.102	0.044	39.274	0.000	0.000	0.000	0.000	0.000	0.000
142	A	457	ASN	0	-0.013	0.005	40.648	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	458	LYS	1	0.875	0.936	40.167	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	459	PRO	0	0.106	0.038	37.933	0.001	0.001	0.000	0.000	0.000	0.000
145	A	460	ARG	1	0.916	0.963	32.526	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	461	TRP	0	-0.018	-0.023	33.527	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	462	ILE	0	0.055	0.038	32.070	0.003	0.003	0.000	0.000	0.000	0.000
148	A	463	TYR	0	0.025	0.031	24.190	0.005	0.005	0.000	0.000	0.000	0.000
149	A	464	SER	0	-0.035	-0.040	28.001	0.009	0.009	0.000	0.000	0.000	0.000
150	A	465	VAL	0	0.029	0.003	28.237	0.005	0.005	0.000	0.000	0.000	0.000
151	A	466	SER	0	0.001	-0.008	27.333	0.013	0.013	0.000	0.000	0.000	0.000
152	A	467	LYS	1	0.870	0.939	20.085	-0.105	-0.105	0.000	0.000	0.000	0.000
153	A	468	GLN	0	0.074	0.045	23.838	0.017	0.017	0.000	0.000	0.000	0.000
154	A	469	LEU	0	-0.025	-0.001	25.374	0.007	0.007	0.000	0.000	0.000	0.000
155	A	470	LEU	0	0.014	0.002	20.659	0.015	0.015	0.000	0.000	0.000	0.000
156	A	471	ASP	-1	-0.747	-0.832	20.738	0.133	0.133	0.000	0.000	0.000	0.000
157	A	472	ARG	1	0.883	0.932	21.487	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	473	VAL	0	-0.018	0.000	21.536	0.009	0.009	0.000	0.000	0.000	0.000
159	A	474	ILE	0	-0.002	-0.006	16.453	0.028	0.028	0.000	0.000	0.000	0.000
160	A	475	TRP	0	-0.032	-0.017	18.615	0.031	0.031	0.000	0.000	0.000	0.000
161	A	476	ALA	0	0.005	0.001	20.400	0.001	0.001	0.000	0.000	0.000	0.000
162	A	477	TYR	0	0.029	0.016	18.013	0.002	0.002	0.000	0.000	0.000	0.000
163	A	478	GLY	0	-0.011	0.004	16.547	0.030	0.030	0.000	0.000	0.000	0.000
164	A	479	GLU	-1	-0.869	-0.922	17.514	0.124	0.124	0.000	0.000	0.000	0.000
165	A	480	LYS	1	0.769	0.873	20.582	-0.167	-0.167	0.000	0.000	0.000	0.000
166	A	481	GLU	-1	-0.939	-0.986	18.421	0.330	0.330	0.000	0.000	0.000	0.000
167	A	482	GLY	0	-0.028	0.008	15.869	0.050	0.050	0.000	0.000	0.000	0.000
168	A	483	LEU	0	-0.053	-0.018	12.770	0.072	0.072	0.000	0.000	0.000	0.000
169	A	484	GLN	0	0.001	-0.020	6.957	0.259	0.259	0.000	0.000	0.000	0.000
170	A	485	PHE	0	-0.017	-0.013	10.944	0.182	0.182	0.000	0.000	0.000	0.000
171	A	486	THR	0	0.036	0.020	11.530	-0.083	-0.083	0.000	0.000	0.000	0.000
172	A	487	LEU	0	-0.041	-0.008	13.402	0.059	0.059	0.000	0.000	0.000	0.000
173	A	488	PHE	0	0.029	0.006	13.697	-0.069	-0.069	0.000	0.000	0.000	0.000
174	A	489	ARG	1	0.818	0.879	17.007	0.008	0.008	0.000	0.000	0.000	0.000
175	A	490	PRO	0	0.019	0.031	18.909	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	491	PHE	0	-0.023	-0.032	20.846	0.028	0.028	0.000	0.000	0.000	0.000
177	A	492	ASN	0	-0.078	-0.028	24.326	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	493	TRP	0	0.055	0.023	15.474	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	494	MET	0	-0.006	-0.001	22.927	0.027	0.027	0.000	0.000	0.000	0.000
180	A	495	GLY	0	0.088	0.050	23.572	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	496	PRO	0	0.033	0.015	23.010	0.022	0.022	0.000	0.000	0.000	0.000
182	A	497	ARG	1	0.921	0.962	20.709	0.221	0.221	0.000	0.000	0.000	0.000
183	A	498	LEU	0	0.018	0.024	22.471	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	499	ASP	-1	-0.770	-0.848	21.406	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	500	ASN	0	0.039	0.016	24.337	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	501	LEU	0	0.019	0.006	27.046	0.006	0.006	0.000	0.000	0.000	0.000
187	A	502	ASN	0	-0.029	-0.020	29.226	0.003	0.003	0.000	0.000	0.000	0.000
188	A	503	ALA	0	0.015	0.024	24.176	0.011	0.011	0.000	0.000	0.000	0.000
189	A	504	ALA	0	0.003	-0.002	24.352	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	505	ARG	1	0.787	0.871	18.832	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	506	ILE	0	-0.039	-0.017	16.879	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	507	GLY	0	0.049	-0.003	18.968	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	508	SER	0	-0.037	-0.021	20.341	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	509	SER	0	-0.013	-0.022	23.315	0.024	0.024	0.000	0.000	0.000	0.000
195	A	510	ARG	1	0.858	0.928	23.355	0.042	0.042	0.000	0.000	0.000	0.000
196	A	511	ALA	0	-0.016	0.000	29.018	0.002	0.002	0.000	0.000	0.000	0.000
197	A	512	ILE	0	0.057	0.013	27.693	0.002	0.002	0.000	0.000	0.000	0.000
198	A	513	THR	0	0.012	0.002	28.092	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	514	GLN	0	-0.058	-0.027	30.584	0.009	0.009	0.000	0.000	0.000	0.000
200	A	515	LEU	0	0.005	0.007	33.884	0.003	0.003	0.000	0.000	0.000	0.000
201	A	516	ILE	0	0.027	0.019	30.823	0.001	0.001	0.000	0.000	0.000	0.000
202	A	517	LEU	0	0.023	0.005	32.617	0.001	0.001	0.000	0.000	0.000	0.000
203	A	518	ASN	0	-0.074	-0.039	35.688	0.002	0.002	0.000	0.000	0.000	0.000
204	A	519	LEU	0	-0.020	-0.004	37.402	0.003	0.003	0.000	0.000	0.000	0.000
205	A	520	VAL	0	-0.013	-0.006	35.290	0.001	0.001	0.000	0.000	0.000	0.000
206	A	521	GLU	-1	-0.887	-0.941	37.742	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	522	GLY	0	-0.009	0.008	40.740	0.003	0.003	0.000	0.000	0.000	0.000
208	A	523	SER	0	-0.057	-0.028	40.623	0.003	0.003	0.000	0.000	0.000	0.000
209	A	524	PRO	0	-0.034	-0.034	42.751	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	525	ILE	0	0.015	0.025	39.483	0.001	0.001	0.000	0.000	0.000	0.000
211	A	526	LYS	1	0.911	0.947	40.563	0.023	0.023	0.000	0.000	0.000	0.000
212	A	527	LEU	0	0.039	0.032	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	528	ILE	0	-0.032	-0.027	39.306	0.003	0.003	0.000	0.000	0.000	0.000
214	A	529	ASP	-1	-0.828	-0.914	42.584	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	530	GLY	0	0.001	0.005	45.162	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	531	GLY	0	-0.016	-0.001	40.947	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	532	LYS	1	0.845	0.890	40.897	0.040	0.040	0.000	0.000	0.000	0.000
218	A	533	GLN	0	-0.046	-0.006	37.390	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	534	LYS	1	0.937	0.980	35.845	0.056	0.056	0.000	0.000	0.000	0.000
220	A	535	ARG	1	0.752	0.854	31.168	0.054	0.054	0.000	0.000	0.000	0.000
221	A	536	CYS	0	0.043	0.055	28.342	0.000	0.000	0.000	0.000	0.000	0.000
222	A	537	PHE	0	-0.003	-0.008	27.344	0.008	0.008	0.000	0.000	0.000	0.000
223	A	538	THR	0	0.012	-0.009	21.688	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	539	ASP	-1	-0.648	-0.780	22.851	-0.274	-0.274	0.000	0.000	0.000	0.000
225	A	540	ILE	0	-0.031	-0.022	17.772	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	541	ARG	1	0.812	0.877	18.319	0.244	0.244	0.000	0.000	0.000	0.000
227	A	542	ASP	-1	-0.785	-0.876	17.971	-0.378	-0.378	0.000	0.000	0.000	0.000
228	A	543	GLY	0	-0.008	-0.023	17.634	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	544	ILE	0	-0.015	-0.023	13.177	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	545	GLU	-1	-0.749	-0.833	12.947	-0.968	-0.968	0.000	0.000	0.000	0.000
231	A	546	ALA	0	-0.019	-0.002	13.031	-0.090	-0.090	0.000	0.000	0.000	0.000
232	A	547	LEU	0	-0.007	-0.019	10.843	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	548	TYR	0	-0.038	-0.037	7.416	0.239	0.239	0.000	0.000	0.000	0.000
234	A	549	ARG	1	0.805	0.887	8.178	0.437	0.437	0.000	0.000	0.000	0.000
235	A	550	ILE	0	-0.001	0.009	9.457	-0.040	-0.040	0.000	0.000	0.000	0.000
236	A	551	ILE	0	-0.042	-0.028	3.948	0.162	0.361	0.001	-0.024	-0.176	0.000
237	A	552	GLU	-1	-0.788	-0.854	5.030	-3.872	-3.732	-0.001	-0.003	-0.136	0.000
238	A	553	ASN	0	-0.057	-0.037	5.793	-0.114	-0.114	0.000	0.000	0.000	0.000
239	A	554	ALA	0	0.058	0.026	7.853	0.018	0.018	0.000	0.000	0.000	0.000
240	A	555	GLY	0	-0.022	-0.022	9.761	0.172	0.172	0.000	0.000	0.000	0.000
241	A	556	ASN	0	-0.064	-0.043	7.765	-0.058	-0.058	0.000	0.000	0.000	0.000
242	A	557	ARG	1	0.780	0.866	10.346	0.650	0.650	0.000	0.000	0.000	0.000
243	A	558	CYS	0	0.003	0.012	10.590	0.024	0.024	0.000	0.000	0.000	0.000
244	A	559	ASP	-1	-0.798	-0.859	9.865	0.203	0.203	0.000	0.000	0.000	0.000
245	A	560	GLY	0	-0.009	-0.003	12.627	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	561	GLU	-1	-0.820	-0.858	14.996	-0.106	-0.106	0.000	0.000	0.000	0.000
247	A	562	ILE	0	-0.025	-0.023	16.405	0.045	0.045	0.000	0.000	0.000	0.000
248	A	563	ILE	0	0.013	0.005	14.684	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	564	ASN	0	-0.034	-0.012	18.633	0.026	0.026	0.000	0.000	0.000	0.000
250	A	565	ILE	0	-0.022	-0.003	15.379	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	566	GLY	0	0.043	0.000	19.968	0.016	0.016	0.000	0.000	0.000	0.000
252	A	567	ASN	0	0.073	0.036	23.155	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	568	PRO	0	-0.018	-0.027	25.693	0.014	0.014	0.000	0.000	0.000	0.000
254	A	569	GLU	-1	-0.907	-0.956	28.721	-0.148	-0.148	0.000	0.000	0.000	0.000
255	A	570	ASN	0	-0.052	-0.007	27.389	0.010	0.010	0.000	0.000	0.000	0.000
256	A	571	GLU	-1	-0.895	-0.972	30.696	-0.076	-0.076	0.000	0.000	0.000	0.000
257	A	572	ALA	0	0.041	0.029	33.160	0.000	0.000	0.000	0.000	0.000	0.000
258	A	573	SER	0	-0.075	-0.075	35.282	0.004	0.004	0.000	0.000	0.000	0.000
259	A	574	ILE	0	-0.010	-0.024	35.237	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	575	GLU	-1	-0.812	-0.881	37.786	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	576	GLU	-1	-0.772	-0.843	38.614	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	577	LEU	0	-0.045	-0.014	32.648	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	578	GLY	0	0.015	-0.003	36.650	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	579	GLU	-1	-0.908	-0.963	39.163	-0.063	-0.063	0.000	0.000	0.000	0.000
265	A	580	MET	0	-0.060	-0.030	34.970	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	581	LEU	0	0.004	0.000	33.278	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	582	LEU	0	0.001	0.012	37.166	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	583	ALA	0	-0.010	-0.005	40.418	0.000	0.000	0.000	0.000	0.000	0.000
269	A	584	SER	0	-0.063	-0.063	35.789	0.000	0.000	0.000	0.000	0.000	0.000
270	A	585	PHE	0	-0.013	-0.029	38.317	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	586	GLU	-1	-0.826	-0.893	39.490	-0.065	-0.065	0.000	0.000	0.000	0.000
272	A	587	LYS	1	0.907	0.968	40.065	0.110	0.110	0.000	0.000	0.000	0.000
273	A	588	HIS	0	-0.009	-0.010	35.162	0.003	0.003	0.000	0.000	0.000	0.000
274	A	589	PRO	0	-0.014	-0.021	38.618	0.005	0.005	0.000	0.000	0.000	0.000
275	A	590	LEU	0	-0.019	-0.019	36.661	0.004	0.004	0.000	0.000	0.000	0.000
276	A	591	ARG	1	0.774	0.861	40.479	0.068	0.068	0.000	0.000	0.000	0.000
277	A	592	HIS	0	-0.042	-0.024	41.981	0.004	0.004	0.000	0.000	0.000	0.000
278	A	593	HIS	0	-0.042	-0.014	40.376	0.007	0.007	0.000	0.000	0.000	0.000
279	A	594	PHE	0	0.010	0.015	37.454	0.002	0.002	0.000	0.000	0.000	0.000
280	A	595	PRO	0	0.015	0.023	42.801	0.001	0.001	0.000	0.000	0.000	0.000
281	A	596	PRO	0	0.019	0.004	44.942	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	597	PHE	0	0.035	0.022	42.708	0.001	0.001	0.000	0.000	0.000	0.000
283	A	598	ALA	0	0.005	0.007	45.303	0.002	0.002	0.000	0.000	0.000	0.000
284	A	599	GLY	0	-0.016	0.002	45.814	0.003	0.003	0.000	0.000	0.000	0.000
285	A	600	PHE	0	0.032	0.007	41.425	0.002	0.002	0.000	0.000	0.000	0.000
286	A	601	ARG	1	0.938	0.966	45.018	0.023	0.023	0.000	0.000	0.000	0.000
287	A	602	VAL	0	0.020	0.019	45.332	0.000	0.000	0.000	0.000	0.000	0.000
288	A	603	VAL	0	-0.099	-0.061	44.341	0.004	0.004	0.000	0.000	0.000	0.000
289	A	616	VAL	0	-0.018	-0.027	33.413	0.001	0.001	0.000	0.000	0.000	0.000
290	A	617	GLU	-1	-0.873	-0.926	36.841	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	618	HIS	0	-0.066	-0.033	34.434	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	619	ARG	1	0.869	0.920	28.688	0.038	0.038	0.000	0.000	0.000	0.000
293	A	620	LYS	1	0.911	0.960	29.850	0.088	0.088	0.000	0.000	0.000	0.000
294	A	621	PRO	0	-0.009	0.016	25.002	0.011	0.011	0.000	0.000	0.000	0.000
295	A	622	SER	0	0.014	0.008	26.449	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	623	ILE	0	0.005	-0.022	22.567	0.004	0.004	0.000	0.000	0.000	0.000
297	A	624	ARG	1	0.847	0.894	22.578	0.072	0.072	0.000	0.000	0.000	0.000
298	A	625	ASN	0	0.012	-0.003	19.498	-0.033	-0.033	0.000	0.000	0.000	0.000
299	A	626	ALA	0	0.046	0.024	17.850	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	627	HIS	0	-0.044	-0.039	18.270	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	628	ARG	1	0.760	0.835	18.966	0.105	0.105	0.000	0.000	0.000	0.000
302	A	629	CYS	0	-0.049	-0.026	14.664	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	630	LEU	0	-0.042	-0.018	12.764	-0.065	-0.065	0.000	0.000	0.000	0.000
304	A	631	ASP	-1	-0.802	-0.845	15.214	-0.569	-0.569	0.000	0.000	0.000	0.000
305	A	632	TRP	0	-0.073	-0.038	16.853	0.004	0.004	0.000	0.000	0.000	0.000
306	A	633	GLU	-1	-0.935	-0.974	18.944	-0.233	-0.233	0.000	0.000	0.000	0.000
307	A	634	PRO	0	-0.079	-0.028	21.790	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	635	LYS	1	0.973	0.964	20.042	0.438	0.438	0.000	0.000	0.000	0.000
309	A	636	ILE	0	-0.062	-0.005	23.611	0.010	0.010	0.000	0.000	0.000	0.000
310	A	637	ASP	-1	-0.861	-0.931	26.341	-0.171	-0.171	0.000	0.000	0.000	0.000
311	A	638	MET	0	-0.043	-0.037	29.600	0.001	0.001	0.000	0.000	0.000	0.000
312	A	639	GLN	0	-0.037	-0.025	31.208	0.006	0.006	0.000	0.000	0.000	0.000
313	A	640	GLU	-1	-0.785	-0.886	27.493	-0.243	-0.243	0.000	0.000	0.000	0.000
314	A	641	THR	0	0.005	-0.011	25.931	0.001	0.001	0.000	0.000	0.000	0.000
315	A	642	ILE	0	-0.032	-0.010	28.323	0.003	0.003	0.000	0.000	0.000	0.000
316	A	643	ASP	-1	-0.803	-0.870	31.421	-0.130	-0.130	0.000	0.000	0.000	0.000
317	A	644	GLU	-1	-0.958	-0.971	25.421	-0.263	-0.263	0.000	0.000	0.000	0.000
318	A	645	THR	0	-0.083	-0.070	27.441	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	646	LEU	0	0.001	0.006	28.669	0.007	0.007	0.000	0.000	0.000	0.000
320	A	647	ASP	-1	-0.792	-0.840	31.439	-0.143	-0.143	0.000	0.000	0.000	0.000
321	A	648	PHE	0	0.051	0.006	25.415	0.001	0.001	0.000	0.000	0.000	0.000
322	A	649	PHE	0	-0.005	0.000	29.069	0.006	0.006	0.000	0.000	0.000	0.000
323	A	650	LEU	0	0.021	0.006	30.709	0.008	0.008	0.000	0.000	0.000	0.000
324	A	651	ARG	1	0.765	0.853	31.782	0.143	0.143	0.000	0.000	0.000	0.000
325	A	652	THR	0	-0.098	-0.053	28.216	0.001	0.001	0.000	0.000	0.000	0.000
326	A	653	VAL	0	-0.012	0.007	31.499	0.006	0.006	0.000	0.000	0.000	0.000
327	A	654	ASP	-1	-0.863	-0.910	33.974	-0.056	-0.056	0.000	0.000	0.000	0.000
328	A	655	LEU	0	-0.015	-0.022	35.819	0.005	0.005	0.000	0.000	0.000	0.000
329	A	656	THR	0	-0.144	-0.076	39.079	0.005	0.005	0.000	0.000	0.000	0.000
330	A	657	ASP	-1	-0.999	-0.981	37.238	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:316:MET)