FMO DATABASE

FMODB ID: 2JV2R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5572374.27552
FMO2-HF: Nuclear repulsion	5438341.692052
FMO2-HF: Total energy	-134032.583468
FMO2-MP2: Total energy	-134425.70674

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.
-16.338	-5.921	9.173	-7.074	-12.518	-0.054

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 : -0.003 / q_NPA : 0.007

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	0.051	0.011	2.698	-0.802	1.714	0.227	-0.945	-1.798	0.003
4	A	319	LEU	0	-0.046	-0.028	4.655	0.069	0.146	-0.001	-0.013	-0.063	0.000
5	A	320	ILE	0	0.015	0.003	8.236	0.048	0.048	0.000	0.000	0.000	0.000
6	A	321	LEU	0	-0.013	-0.010	10.783	0.029	0.029	0.000	0.000	0.000	0.000
7	A	322	GLY	0	0.017	0.000	14.097	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	323	VAL	0	-0.036	-0.004	13.145	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	324	ASN	0	-0.013	0.000	15.377	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	325	GLY	0	0.041	0.009	18.229	0.029	0.029	0.000	0.000	0.000	0.000
11	A	326	PHE	0	-0.038	0.001	18.553	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	327	ILE	0	0.056	0.018	13.922	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	328	GLY	0	0.020	0.020	13.660	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	329	ASN	0	0.001	-0.021	13.958	-0.115	-0.115	0.000	0.000	0.000	0.000
15	A	330	HIS	0	-0.041	-0.030	15.488	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	331	LEU	0	0.010	0.004	9.196	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	332	THR	0	-0.046	-0.028	10.679	-0.231	-0.231	0.000	0.000	0.000	0.000
18	A	333	GLU	-1	-0.930	-0.973	11.140	-0.864	-0.864	0.000	0.000	0.000	0.000
19	A	334	ARG	1	0.832	0.923	10.756	1.200	1.200	0.000	0.000	0.000	0.000
20	A	335	LEU	0	-0.001	-0.026	5.707	-0.106	-0.106	0.000	0.000	0.000	0.000
21	A	336	LEU	0	-0.058	-0.037	7.721	-0.250	-0.250	0.000	0.000	0.000	0.000
22	A	337	ARG	1	0.822	0.939	9.922	0.999	0.999	0.000	0.000	0.000	0.000
23	A	338	GLU	-1	-0.865	-0.912	7.203	-1.546	-1.546	0.000	0.000	0.000	0.000
24	A	339	ASP	-1	-0.926	-0.966	7.947	-1.514	-1.514	0.000	0.000	0.000	0.000
25	A	340	HIS	0	-0.086	-0.039	3.213	0.359	1.067	0.042	-0.148	-0.601	0.000
26	A	341	TYR	0	-0.082	-0.114	2.251	-11.813	-8.144	4.745	-3.257	-5.158	-0.039
27	A	342	GLU	-1	-0.867	-0.905	3.767	2.232	2.994	0.001	-0.200	-0.563	0.000
28	A	343	VAL	0	0.026	0.014	5.553	-0.259	-0.259	0.000	0.000	0.000	0.000
29	A	344	TYR	0	-0.061	-0.048	7.257	0.605	0.605	0.000	0.000	0.000	0.000
30	A	345	GLY	0	0.050	0.022	10.087	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	346	LEU	0	-0.039	-0.019	12.760	0.056	0.056	0.000	0.000	0.000	0.000
32	A	347	ASP	-1	-0.772	-0.875	15.198	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	348	ILE	0	0.043	0.024	18.707	0.022	0.022	0.000	0.000	0.000	0.000
34	A	349	GLY	0	0.027	0.017	21.595	0.002	0.002	0.000	0.000	0.000	0.000
35	A	350	SER	0	-0.001	-0.014	20.469	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	351	ASP	-1	-0.854	-0.925	21.407	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	352	ALA	0	0.022	0.013	20.757	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	353	ILE	0	-0.024	-0.010	16.427	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	354	SER	0	0.026	0.013	18.732	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	355	ARG	1	0.865	0.923	18.769	0.353	0.353	0.000	0.000	0.000	0.000
41	A	356	PHE	0	0.009	0.003	14.767	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	357	LEU	0	-0.023	0.000	15.833	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	358	ASN	0	-0.006	0.007	17.580	0.028	0.028	0.000	0.000	0.000	0.000
44	A	359	HIS	0	0.019	0.006	10.983	0.066	0.066	0.000	0.000	0.000	0.000
45	A	360	PRO	0	0.015	0.004	12.152	0.037	0.037	0.000	0.000	0.000	0.000
46	A	361	HIS	1	0.832	0.905	7.641	0.578	0.578	0.000	0.000	0.000	0.000
47	A	362	PHE	0	0.054	0.043	8.794	-0.204	-0.204	0.000	0.000	0.000	0.000
48	A	363	HIS	1	0.783	0.868	8.503	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	364	PHE	0	0.049	0.034	12.918	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	365	VAL	0	-0.103	-0.057	13.522	0.090	0.090	0.000	0.000	0.000	0.000
51	A	366	GLU	-1	-0.843	-0.919	16.465	0.077	0.077	0.000	0.000	0.000	0.000
52	A	367	GLY	0	-0.022	-0.049	19.237	0.052	0.052	0.000	0.000	0.000	0.000
53	A	368	ASP	-1	-0.816	-0.916	20.170	0.088	0.088	0.000	0.000	0.000	0.000
54	A	369	ILE	0	-0.016	-0.017	18.047	0.021	0.021	0.000	0.000	0.000	0.000
55	A	370	SER	0	0.027	0.018	20.842	0.004	0.004	0.000	0.000	0.000	0.000
56	A	371	ILE	0	-0.025	0.011	24.124	0.002	0.002	0.000	0.000	0.000	0.000
57	A	372	HIS	0	-0.017	-0.018	20.922	0.014	0.014	0.000	0.000	0.000	0.000
58	A	373	SER	0	0.029	0.015	21.784	0.006	0.006	0.000	0.000	0.000	0.000
59	A	374	GLU	-1	-0.900	-0.961	20.031	0.389	0.389	0.000	0.000	0.000	0.000
60	A	375	TRP	0	0.013	0.005	18.319	0.108	0.108	0.000	0.000	0.000	0.000
61	A	376	ILE	0	0.029	0.015	15.502	0.061	0.061	0.000	0.000	0.000	0.000
62	A	377	GLU	-1	-0.816	-0.863	14.990	0.638	0.638	0.000	0.000	0.000	0.000
63	A	378	TYR	0	-0.032	-0.022	14.733	0.166	0.166	0.000	0.000	0.000	0.000
64	A	379	HIS	1	0.841	0.928	12.234	-0.459	-0.459	0.000	0.000	0.000	0.000
65	A	380	VAL	0	0.066	0.035	10.746	0.187	0.187	0.000	0.000	0.000	0.000
66	A	381	LYS	1	0.938	0.976	10.422	-0.629	-0.629	0.000	0.000	0.000	0.000
67	A	382	LYS	1	0.815	0.920	9.199	-0.961	-0.961	0.000	0.000	0.000	0.000
68	A	383	CYS	0	-0.049	-0.014	6.417	0.251	0.251	0.000	0.000	0.000	0.000
69	A	384	ASP	-1	-0.825	-0.899	2.617	6.047	7.595	3.976	-2.303	-3.222	-0.018
70	A	385	VAL	0	0.003	0.006	2.819	-1.333	-0.489	0.184	-0.184	-0.844	0.000
71	A	386	VAL	0	0.002	-0.001	5.539	-0.816	-0.816	0.000	0.000	0.000	0.000
72	A	387	LEU	0	0.018	0.017	8.598	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	388	PRO	0	-0.001	-0.017	10.756	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	389	LEU	0	0.003	0.000	13.511	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	390	VAL	0	-0.007	0.022	16.447	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	391	ALA	0	-0.017	-0.025	19.480	0.025	0.025	0.000	0.000	0.000	0.000
77	A	392	ILE	0	-0.034	-0.018	22.515	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	393	ALA	0	0.006	0.005	25.125	0.005	0.005	0.000	0.000	0.000	0.000
79	A	394	THR	0	0.054	0.033	26.969	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	395	PRO	0	0.015	-0.016	30.266	0.009	0.009	0.000	0.000	0.000	0.000
81	A	396	ILE	0	-0.004	0.001	33.004	0.006	0.006	0.000	0.000	0.000	0.000
82	A	397	GLU	-1	-0.822	-0.923	31.558	0.012	0.012	0.000	0.000	0.000	0.000
83	A	398	TYR	0	-0.035	-0.003	29.228	0.008	0.008	0.000	0.000	0.000	0.000
84	A	399	THR	0	-0.081	-0.041	33.714	0.003	0.003	0.000	0.000	0.000	0.000
85	A	400	ARG	1	0.880	0.937	36.420	0.005	0.005	0.000	0.000	0.000	0.000
86	A	401	ASN	0	-0.050	-0.033	33.534	0.009	0.009	0.000	0.000	0.000	0.000
87	A	402	PRO	0	0.044	0.029	33.306	0.004	0.004	0.000	0.000	0.000	0.000
88	A	403	LEU	0	0.013	0.006	32.500	0.004	0.004	0.000	0.000	0.000	0.000
89	A	404	ARG	1	1.031	1.031	26.695	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	405	VAL	0	-0.046	-0.034	28.341	0.005	0.005	0.000	0.000	0.000	0.000
91	A	406	PHE	0	-0.029	-0.006	27.598	0.005	0.005	0.000	0.000	0.000	0.000
92	A	407	GLU	-1	-0.865	-0.936	27.560	0.096	0.096	0.000	0.000	0.000	0.000
93	A	408	LEU	0	-0.064	-0.021	23.249	0.018	0.018	0.000	0.000	0.000	0.000
94	A	409	ASP	-1	-0.781	-0.911	23.233	0.057	0.057	0.000	0.000	0.000	0.000
95	A	410	PHE	0	-0.053	-0.041	22.876	0.013	0.013	0.000	0.000	0.000	0.000
96	A	411	GLU	-1	-0.910	-0.965	23.508	0.155	0.155	0.000	0.000	0.000	0.000
97	A	412	GLU	-1	-0.869	-0.923	22.322	0.217	0.217	0.000	0.000	0.000	0.000
98	A	413	ASN	0	-0.077	-0.051	18.350	0.054	0.054	0.000	0.000	0.000	0.000
99	A	414	LEU	0	0.012	0.026	18.824	0.045	0.045	0.000	0.000	0.000	0.000
100	A	415	ARG	1	0.850	0.913	20.324	-0.204	-0.204	0.000	0.000	0.000	0.000
101	A	416	ILE	0	0.020	0.012	14.512	0.058	0.058	0.000	0.000	0.000	0.000
102	A	417	ILE	0	0.010	0.011	15.589	0.098	0.098	0.000	0.000	0.000	0.000
103	A	418	ARG	1	0.935	0.959	16.414	-0.208	-0.208	0.000	0.000	0.000	0.000
104	A	419	TYR	0	0.008	0.002	15.470	0.035	0.035	0.000	0.000	0.000	0.000
105	A	420	CYS	0	-0.042	-0.011	12.305	0.122	0.122	0.000	0.000	0.000	0.000
106	A	421	VAL	0	0.045	0.036	13.191	0.102	0.102	0.000	0.000	0.000	0.000
107	A	422	LYS	1	0.904	0.973	15.867	-0.512	-0.512	0.000	0.000	0.000	0.000
108	A	423	TYR	0	-0.186	-0.153	12.769	0.001	0.001	0.000	0.000	0.000	0.000
109	A	424	ARG	1	0.923	0.964	11.853	-0.763	-0.763	0.000	0.000	0.000	0.000
110	A	425	LYS	1	0.844	0.945	7.751	-2.498	-2.498	0.000	0.000	0.000	0.000
111	A	426	ARG	1	0.863	0.942	5.514	-0.632	-0.632	0.000	0.000	0.000	0.000
112	A	427	ILE	0	-0.023	-0.021	8.536	0.109	0.109	0.000	0.000	0.000	0.000
113	A	428	ILE	0	0.013	0.003	7.460	-0.114	-0.114	0.000	0.000	0.000	0.000
114	A	429	PHE	0	0.031	-0.007	11.151	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	430	PRO	0	0.013	0.045	14.636	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	431	SER	0	-0.012	-0.040	17.128	0.024	0.024	0.000	0.000	0.000	0.000
117	A	432	THR	0	0.007	-0.014	20.311	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	433	SER	0	0.034	0.017	23.271	0.011	0.011	0.000	0.000	0.000	0.000
119	A	434	GLU	-1	-0.910	-0.982	25.718	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	435	VAL	0	-0.036	-0.002	24.961	0.007	0.007	0.000	0.000	0.000	0.000
121	A	436	TYR	0	0.012	-0.006	24.450	0.010	0.010	0.000	0.000	0.000	0.000
122	A	437	GLY	0	-0.017	-0.007	30.095	0.004	0.004	0.000	0.000	0.000	0.000
123	A	438	MET	0	-0.099	-0.064	32.891	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	439	CYS	0	-0.021	0.027	32.918	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	440	SER	0	0.045	0.010	34.887	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	441	ASP	-1	-0.842	-0.885	33.137	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	442	LYS	1	0.911	0.931	34.582	0.073	0.073	0.000	0.000	0.000	0.000
128	A	443	TYR	0	-0.024	-0.013	29.940	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	444	PHE	0	-0.014	-0.018	28.226	0.005	0.005	0.000	0.000	0.000	0.000
130	A	445	ASP	-1	-0.759	-0.899	26.731	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	446	GLU	-1	-0.830	-0.922	21.624	-0.131	-0.131	0.000	0.000	0.000	0.000
132	A	447	ASP	-1	-0.889	-0.935	22.935	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	448	HIS	0	-0.105	-0.054	25.693	0.013	0.013	0.000	0.000	0.000	0.000
134	A	449	SER	0	-0.051	-0.040	29.193	0.002	0.002	0.000	0.000	0.000	0.000
135	A	450	ASN	0	-0.019	-0.005	30.437	0.009	0.009	0.000	0.000	0.000	0.000
136	A	451	LEU	0	-0.011	-0.007	28.315	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	452	ILE	0	-0.028	-0.002	32.363	0.006	0.006	0.000	0.000	0.000	0.000
138	A	453	VAL	0	0.001	0.010	33.211	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	454	GLY	0	-0.006	-0.011	36.263	0.000	0.000	0.000	0.000	0.000	0.000
140	A	455	PRO	0	-0.011	-0.018	38.912	0.004	0.004	0.000	0.000	0.000	0.000
141	A	456	VAL	0	0.107	0.045	39.111	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	457	ASN	0	-0.022	-0.010	40.511	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	458	LYS	1	0.901	0.960	39.969	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	459	PRO	0	0.109	0.039	37.841	0.000	0.000	0.000	0.000	0.000	0.000
145	A	460	ARG	1	0.957	0.990	33.084	0.025	0.025	0.000	0.000	0.000	0.000
146	A	461	TRP	0	-0.023	-0.022	33.341	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	462	ILE	0	0.056	0.038	32.003	0.002	0.002	0.000	0.000	0.000	0.000
148	A	463	TYR	0	0.027	0.027	23.981	0.003	0.003	0.000	0.000	0.000	0.000
149	A	464	SER	0	-0.023	-0.017	27.904	0.008	0.008	0.000	0.000	0.000	0.000
150	A	465	VAL	0	0.026	-0.002	28.123	0.003	0.003	0.000	0.000	0.000	0.000
151	A	466	SER	0	0.011	0.007	27.107	0.013	0.013	0.000	0.000	0.000	0.000
152	A	467	LYS	1	0.860	0.925	20.203	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	468	GLN	0	0.094	0.055	23.779	0.015	0.015	0.000	0.000	0.000	0.000
154	A	469	LEU	0	-0.029	-0.003	25.569	0.007	0.007	0.000	0.000	0.000	0.000
155	A	470	LEU	0	0.025	0.005	20.793	0.016	0.016	0.000	0.000	0.000	0.000
156	A	471	ASP	-1	-0.729	-0.819	20.987	0.065	0.065	0.000	0.000	0.000	0.000
157	A	472	ARG	1	0.864	0.925	21.856	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	473	VAL	0	-0.019	-0.001	21.917	0.011	0.011	0.000	0.000	0.000	0.000
159	A	474	ILE	0	-0.006	-0.010	16.913	0.031	0.031	0.000	0.000	0.000	0.000
160	A	475	TRP	0	-0.044	-0.020	19.059	0.034	0.034	0.000	0.000	0.000	0.000
161	A	476	ALA	0	0.022	0.012	20.913	0.007	0.007	0.000	0.000	0.000	0.000
162	A	477	TYR	0	0.025	0.007	18.359	0.007	0.007	0.000	0.000	0.000	0.000
163	A	478	GLY	0	-0.015	0.003	17.029	0.036	0.036	0.000	0.000	0.000	0.000
164	A	479	GLU	-1	-0.920	-0.955	18.002	0.109	0.109	0.000	0.000	0.000	0.000
165	A	480	LYS	1	0.843	0.913	21.020	-0.151	-0.151	0.000	0.000	0.000	0.000
166	A	481	GLU	-1	-0.957	-0.992	18.863	0.312	0.312	0.000	0.000	0.000	0.000
167	A	482	GLY	0	-0.026	0.011	16.224	0.055	0.055	0.000	0.000	0.000	0.000
168	A	483	LEU	0	-0.050	-0.016	13.056	0.080	0.080	0.000	0.000	0.000	0.000
169	A	484	GLN	0	-0.017	-0.020	7.086	0.269	0.269	0.000	0.000	0.000	0.000
170	A	485	PHE	0	-0.019	-0.017	11.402	0.149	0.149	0.000	0.000	0.000	0.000
171	A	486	THR	0	0.044	0.012	11.770	-0.084	-0.084	0.000	0.000	0.000	0.000
172	A	487	LEU	0	-0.055	-0.012	13.500	0.037	0.037	0.000	0.000	0.000	0.000
173	A	488	PHE	0	0.027	0.008	13.656	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	489	ARG	1	0.830	0.903	16.911	0.072	0.072	0.000	0.000	0.000	0.000
175	A	490	PRO	0	0.019	0.027	18.969	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	491	PHE	0	-0.035	-0.032	20.812	0.034	0.034	0.000	0.000	0.000	0.000
177	A	492	ASN	0	-0.085	-0.038	24.308	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	493	TRP	0	0.058	0.025	15.680	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	494	MET	0	-0.021	-0.010	22.979	0.028	0.028	0.000	0.000	0.000	0.000
180	A	495	GLY	0	0.094	0.053	23.755	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	496	PRO	0	0.040	0.019	23.115	0.022	0.022	0.000	0.000	0.000	0.000
182	A	497	ARG	1	0.911	0.959	20.984	0.251	0.251	0.000	0.000	0.000	0.000
183	A	498	LEU	0	0.008	0.020	22.719	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	499	ASP	-1	-0.811	-0.903	21.750	-0.143	-0.143	0.000	0.000	0.000	0.000
185	A	500	ASN	0	0.043	0.016	24.517	0.001	0.001	0.000	0.000	0.000	0.000
186	A	501	LEU	0	0.026	-0.002	27.180	0.002	0.002	0.000	0.000	0.000	0.000
187	A	502	ASN	0	-0.034	-0.015	29.324	0.002	0.002	0.000	0.000	0.000	0.000
188	A	503	ALA	0	0.007	0.017	24.298	0.011	0.011	0.000	0.000	0.000	0.000
189	A	504	ALA	0	0.005	0.003	24.384	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	505	ARG	1	0.807	0.889	18.964	0.024	0.024	0.000	0.000	0.000	0.000
191	A	506	ILE	0	-0.056	-0.019	16.735	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	507	GLY	0	0.063	0.000	19.072	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	508	SER	0	0.013	0.033	20.463	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	509	SER	0	-0.037	-0.029	23.481	0.026	0.026	0.000	0.000	0.000	0.000
195	A	510	ARG	1	0.897	0.962	23.466	0.093	0.093	0.000	0.000	0.000	0.000
196	A	511	ALA	0	-0.021	-0.006	29.151	0.005	0.005	0.000	0.000	0.000	0.000
197	A	512	ILE	0	0.061	0.017	27.814	0.004	0.004	0.000	0.000	0.000	0.000
198	A	513	THR	0	0.009	0.005	28.255	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	514	GLN	0	-0.047	-0.018	30.779	0.010	0.010	0.000	0.000	0.000	0.000
200	A	515	LEU	0	0.003	0.001	34.055	0.005	0.005	0.000	0.000	0.000	0.000
201	A	516	ILE	0	0.030	0.021	30.997	0.003	0.003	0.000	0.000	0.000	0.000
202	A	517	LEU	0	0.034	0.007	32.701	0.002	0.002	0.000	0.000	0.000	0.000
203	A	518	ASN	0	-0.062	-0.032	35.900	0.002	0.002	0.000	0.000	0.000	0.000
204	A	519	LEU	0	-0.018	-0.005	37.435	0.004	0.004	0.000	0.000	0.000	0.000
205	A	520	VAL	0	-0.010	-0.003	35.611	0.002	0.002	0.000	0.000	0.000	0.000
206	A	521	GLU	-1	-0.933	-0.981	37.858	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	522	GLY	0	-0.016	0.010	40.962	0.004	0.004	0.000	0.000	0.000	0.000
208	A	523	SER	0	-0.014	-0.001	41.351	0.004	0.004	0.000	0.000	0.000	0.000
209	A	524	PRO	0	-0.055	-0.038	42.951	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	525	ILE	0	0.021	0.027	39.716	0.000	0.000	0.000	0.000	0.000	0.000
211	A	526	LYS	1	0.901	0.941	40.791	0.040	0.040	0.000	0.000	0.000	0.000
212	A	527	LEU	0	0.044	0.037	40.749	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	528	ILE	0	-0.041	-0.030	39.529	0.003	0.003	0.000	0.000	0.000	0.000
214	A	529	ASP	-1	-0.862	-0.952	42.674	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	530	GLY	0	-0.025	-0.012	45.270	0.000	0.000	0.000	0.000	0.000	0.000
216	A	531	GLY	0	-0.028	-0.008	41.030	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	532	LYS	1	0.938	0.957	40.897	0.053	0.053	0.000	0.000	0.000	0.000
218	A	533	GLN	0	-0.037	0.004	37.314	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	534	LYS	1	0.982	0.988	35.998	0.077	0.077	0.000	0.000	0.000	0.000
220	A	535	ARG	1	0.753	0.863	31.088	0.080	0.080	0.000	0.000	0.000	0.000
221	A	536	CYS	0	0.048	0.060	28.266	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	537	PHE	0	0.006	-0.012	27.342	0.005	0.005	0.000	0.000	0.000	0.000
223	A	538	THR	0	0.003	0.002	21.668	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	539	ASP	-1	-0.681	-0.838	23.095	-0.309	-0.309	0.000	0.000	0.000	0.000
225	A	540	ILE	0	-0.022	-0.018	17.976	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	541	ARG	1	0.829	0.901	18.419	0.266	0.266	0.000	0.000	0.000	0.000
227	A	542	ASP	-1	-0.800	-0.889	18.096	-0.417	-0.417	0.000	0.000	0.000	0.000
228	A	543	GLY	0	-0.007	-0.027	17.716	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	544	ILE	0	-0.008	-0.019	13.267	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	545	GLU	-1	-0.794	-0.870	13.044	-1.027	-1.027	0.000	0.000	0.000	0.000
231	A	546	ALA	0	-0.012	0.000	13.125	-0.100	-0.100	0.000	0.000	0.000	0.000
232	A	547	LEU	0	-0.003	-0.015	10.860	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	548	TYR	0	0.001	-0.003	7.382	0.169	0.169	0.000	0.000	0.000	0.000
234	A	549	ARG	1	0.841	0.913	8.257	0.473	0.473	0.000	0.000	0.000	0.000
235	A	550	ILE	0	0.016	0.015	9.483	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	551	ILE	0	-0.049	-0.027	4.022	0.074	0.250	0.000	-0.021	-0.156	0.000
237	A	552	GLU	-1	-0.780	-0.821	5.013	-3.970	-3.853	-0.001	-0.003	-0.113	0.000
238	A	553	ASN	0	-0.057	-0.031	5.757	-0.072	-0.072	0.000	0.000	0.000	0.000
239	A	554	ALA	0	0.064	0.034	7.848	0.055	0.055	0.000	0.000	0.000	0.000
240	A	555	GLY	0	-0.033	-0.030	9.689	0.173	0.173	0.000	0.000	0.000	0.000
241	A	556	ASN	0	-0.092	-0.068	7.888	-0.088	-0.088	0.000	0.000	0.000	0.000
242	A	557	ARG	1	0.787	0.895	10.286	0.675	0.675	0.000	0.000	0.000	0.000
243	A	558	CYS	0	-0.005	0.011	10.595	0.019	0.019	0.000	0.000	0.000	0.000
244	A	559	ASP	-1	-0.766	-0.846	10.183	0.132	0.132	0.000	0.000	0.000	0.000
245	A	560	GLY	0	-0.017	-0.007	12.845	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	561	GLU	-1	-0.820	-0.891	15.065	-0.142	-0.142	0.000	0.000	0.000	0.000
247	A	562	ILE	0	-0.007	-0.012	16.484	0.031	0.031	0.000	0.000	0.000	0.000
248	A	563	ILE	0	0.000	0.008	14.738	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	564	ASN	0	-0.014	0.008	18.560	0.014	0.014	0.000	0.000	0.000	0.000
250	A	565	ILE	0	-0.019	0.001	15.355	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	566	GLY	0	0.034	-0.009	19.955	0.016	0.016	0.000	0.000	0.000	0.000
252	A	567	ASN	0	0.073	0.030	23.165	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	568	PRO	0	-0.034	-0.027	25.729	0.016	0.016	0.000	0.000	0.000	0.000
254	A	569	GLU	-1	-0.893	-0.943	28.738	-0.171	-0.171	0.000	0.000	0.000	0.000
255	A	570	ASN	0	-0.052	-0.016	27.575	0.012	0.012	0.000	0.000	0.000	0.000
256	A	571	GLU	-1	-0.924	-0.999	30.745	-0.102	-0.102	0.000	0.000	0.000	0.000
257	A	572	ALA	0	0.066	0.041	33.186	0.001	0.001	0.000	0.000	0.000	0.000
258	A	573	SER	0	-0.056	-0.018	35.294	0.001	0.001	0.000	0.000	0.000	0.000
259	A	574	ILE	0	-0.017	-0.027	35.364	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	575	GLU	-1	-0.892	-0.944	37.821	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	576	GLU	-1	-0.811	-0.903	38.625	-0.097	-0.097	0.000	0.000	0.000	0.000
262	A	577	LEU	0	-0.047	-0.020	32.738	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	578	GLY	0	0.012	-0.003	36.695	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	579	GLU	-1	-0.919	-0.972	39.274	-0.078	-0.078	0.000	0.000	0.000	0.000
265	A	580	MET	0	-0.052	-0.019	34.662	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	581	LEU	0	0.007	0.000	33.596	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	582	LEU	0	-0.016	0.008	37.288	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	583	ALA	0	0.005	0.000	40.545	0.001	0.001	0.000	0.000	0.000	0.000
269	A	584	SER	0	-0.058	-0.049	35.805	0.001	0.001	0.000	0.000	0.000	0.000
270	A	585	PHE	0	-0.011	-0.025	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	586	GLU	-1	-0.864	-0.938	39.731	-0.075	-0.075	0.000	0.000	0.000	0.000
272	A	587	LYS	1	0.906	0.969	40.509	0.119	0.119	0.000	0.000	0.000	0.000
273	A	588	HIS	0	-0.004	-0.021	35.109	0.004	0.004	0.000	0.000	0.000	0.000
274	A	589	PRO	0	-0.023	-0.021	38.656	0.006	0.006	0.000	0.000	0.000	0.000
275	A	590	LEU	0	-0.024	-0.021	36.710	0.004	0.004	0.000	0.000	0.000	0.000
276	A	591	ARG	1	0.800	0.896	40.609	0.080	0.080	0.000	0.000	0.000	0.000
277	A	592	HIS	0	-0.041	-0.019	42.280	0.003	0.003	0.000	0.000	0.000	0.000
278	A	593	HIS	0	-0.035	-0.010	40.642	0.007	0.007	0.000	0.000	0.000	0.000
279	A	594	PHE	0	0.000	0.014	37.782	0.001	0.001	0.000	0.000	0.000	0.000
280	A	595	PRO	0	0.011	0.024	42.907	0.002	0.002	0.000	0.000	0.000	0.000
281	A	596	PRO	0	0.020	0.002	45.205	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	597	PHE	0	0.037	0.032	43.114	0.001	0.001	0.000	0.000	0.000	0.000
283	A	598	ALA	0	0.011	0.008	45.535	0.003	0.003	0.000	0.000	0.000	0.000
284	A	599	GLY	0	-0.014	-0.004	46.050	0.003	0.003	0.000	0.000	0.000	0.000
285	A	600	PHE	0	0.034	0.008	41.695	0.001	0.001	0.000	0.000	0.000	0.000
286	A	601	ARG	1	0.942	0.964	45.180	0.038	0.038	0.000	0.000	0.000	0.000
287	A	602	VAL	0	0.030	0.024	45.469	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	603	VAL	0	-0.059	-0.018	44.437	0.004	0.004	0.000	0.000	0.000	0.000
289	A	616	VAL	0	-0.047	-0.036	33.306	0.002	0.002	0.000	0.000	0.000	0.000
290	A	617	GLU	-1	-0.867	-0.938	36.790	-0.049	-0.049	0.000	0.000	0.000	0.000
291	A	618	HIS	0	-0.032	-0.006	34.326	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	619	ARG	1	0.930	0.958	28.396	0.078	0.078	0.000	0.000	0.000	0.000
293	A	620	LYS	1	0.918	0.979	29.840	0.106	0.106	0.000	0.000	0.000	0.000
294	A	621	PRO	0	0.017	0.025	24.981	0.012	0.012	0.000	0.000	0.000	0.000
295	A	622	SER	0	0.047	0.036	26.447	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	623	ILE	0	0.016	-0.019	22.653	0.000	0.000	0.000	0.000	0.000	0.000
297	A	624	ARG	1	0.905	0.950	22.613	0.106	0.106	0.000	0.000	0.000	0.000
298	A	625	ASN	0	0.019	0.004	19.490	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	626	ALA	0	0.055	0.029	17.898	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	627	HIS	0	-0.030	-0.025	18.298	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	628	ARG	1	0.800	0.892	18.819	0.153	0.153	0.000	0.000	0.000	0.000
302	A	629	CYS	0	-0.048	-0.023	14.678	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	630	LEU	0	-0.048	-0.023	12.786	-0.072	-0.072	0.000	0.000	0.000	0.000
304	A	631	ASP	-1	-0.831	-0.890	15.227	-0.570	-0.570	0.000	0.000	0.000	0.000
305	A	632	TRP	0	-0.079	-0.047	16.991	0.004	0.004	0.000	0.000	0.000	0.000
306	A	633	GLU	-1	-0.948	-0.986	19.006	-0.245	-0.245	0.000	0.000	0.000	0.000
307	A	634	PRO	0	-0.083	-0.030	21.884	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	635	LYS	1	0.984	0.980	20.135	0.473	0.473	0.000	0.000	0.000	0.000
309	A	636	ILE	0	-0.055	0.000	23.707	0.012	0.012	0.000	0.000	0.000	0.000
310	A	637	ASP	-1	-0.858	-0.931	26.460	-0.196	-0.196	0.000	0.000	0.000	0.000
311	A	638	MET	0	-0.039	-0.030	29.673	0.001	0.001	0.000	0.000	0.000	0.000
312	A	639	GLN	0	-0.017	-0.008	31.297	0.005	0.005	0.000	0.000	0.000	0.000
313	A	640	GLU	-1	-0.796	-0.884	27.529	-0.266	-0.266	0.000	0.000	0.000	0.000
314	A	641	THR	0	0.010	0.015	26.169	0.001	0.001	0.000	0.000	0.000	0.000
315	A	642	ILE	0	-0.034	-0.011	28.432	0.002	0.002	0.000	0.000	0.000	0.000
316	A	643	ASP	-1	-0.824	-0.909	31.519	-0.147	-0.147	0.000	0.000	0.000	0.000
317	A	644	GLU	-1	-0.950	-0.971	25.555	-0.286	-0.286	0.000	0.000	0.000	0.000
318	A	645	THR	0	-0.096	-0.069	27.600	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	646	LEU	0	-0.003	0.007	28.891	0.007	0.007	0.000	0.000	0.000	0.000
320	A	647	ASP	-1	-0.806	-0.860	31.481	-0.158	-0.158	0.000	0.000	0.000	0.000
321	A	648	PHE	0	0.036	0.011	25.643	0.001	0.001	0.000	0.000	0.000	0.000
322	A	649	PHE	0	-0.001	-0.006	29.647	0.006	0.006	0.000	0.000	0.000	0.000
323	A	650	LEU	0	0.016	-0.001	31.002	0.009	0.009	0.000	0.000	0.000	0.000
324	A	651	ARG	1	0.799	0.883	31.880	0.153	0.153	0.000	0.000	0.000	0.000
325	A	652	THR	0	-0.096	-0.043	28.405	0.003	0.003	0.000	0.000	0.000	0.000
326	A	653	VAL	0	-0.011	0.006	31.716	0.006	0.006	0.000	0.000	0.000	0.000
327	A	654	ASP	-1	-0.858	-0.917	34.259	-0.068	-0.068	0.000	0.000	0.000	0.000
328	A	655	LEU	0	-0.022	-0.028	36.098	0.005	0.005	0.000	0.000	0.000	0.000
329	A	656	THR	0	-0.143	-0.066	39.270	0.006	0.006	0.000	0.000	0.000	0.000
330	A	657	ASP	-1	-0.991	-0.978	37.211	-0.040	-0.040	0.000	0.000	0.000	0.000

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