FMO DATABASE

FMODB ID: VRJ41

Calculation Name: 2ILR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ILR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HB96

Base Structure: X-ray

Registration Date: 2023-06-19

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3104468.139549
FMO2-HF: Nuclear repulsion	3004581.470703
FMO2-HF: Total energy	-99886.668847
FMO2-MP2: Total energy	-100170.911233

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:275:ALA)

Summations of interaction energy for fragment #1(A:275:ALA)

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.
-0.944	1.34	0.03	-0.968	-1.346	0.001

Interaction energy analysis for fragmet #1(A:275:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.022

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	277	SER	0	-0.099	-0.037	2.774	-1.376	0.743	0.031	-0.949	-1.202	0.001
4	A	278	LEU	0	0.002	0.014	4.573	-0.027	0.138	-0.001	-0.019	-0.144	0.000
5	A	279	GLU	-1	-0.864	-0.921	6.502	-0.168	-0.168	0.000	0.000	0.000	0.000
6	A	280	LEU	0	-0.018	-0.010	9.189	0.064	0.064	0.000	0.000	0.000	0.000
7	A	281	PRO	0	0.050	0.026	11.491	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	282	LYS	1	1.003	0.991	15.112	0.064	0.064	0.000	0.000	0.000	0.000
9	A	283	ALA	0	0.075	0.043	16.604	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	284	ILE	0	-0.014	-0.014	13.953	0.006	0.006	0.000	0.000	0.000	0.000
11	A	285	GLN	0	-0.100	-0.065	11.848	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	286	ASP	-1	-0.905	-0.950	14.389	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	287	GLN	0	-0.080	-0.044	17.916	0.000	0.000	0.000	0.000	0.000	0.000
14	A	288	LEU	0	0.037	0.031	12.418	0.015	0.015	0.000	0.000	0.000	0.000
15	A	289	PRO	0	0.024	0.006	16.669	0.016	0.016	0.000	0.000	0.000	0.000
16	A	290	ARG	1	0.914	0.951	18.720	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	291	LEU	0	0.000	0.002	17.347	0.003	0.003	0.000	0.000	0.000	0.000
18	A	292	GLN	0	-0.010	-0.009	14.238	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	293	GLN	0	-0.043	-0.014	19.344	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	294	LEU	0	0.010	-0.008	22.922	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	295	LEU	0	0.028	0.030	18.983	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	296	LYS	1	0.918	0.954	23.020	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	297	THR	0	-0.062	-0.042	24.335	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	298	LEU	0	-0.025	-0.006	24.988	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	299	GLU	-1	-0.822	-0.879	23.461	0.138	0.138	0.000	0.000	0.000	0.000
26	A	300	GLU	-1	-0.947	-0.939	27.592	0.063	0.063	0.000	0.000	0.000	0.000
27	A	308	ALA	0	-0.032	-0.030	33.416	0.001	0.001	0.000	0.000	0.000	0.000
28	A	309	PRO	0	0.014	0.018	27.971	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	310	PRO	0	0.001	0.023	26.317	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	311	VAL	0	0.042	0.001	26.999	0.007	0.007	0.000	0.000	0.000	0.000
31	A	312	GLU	-1	-0.819	-0.919	22.786	0.069	0.069	0.000	0.000	0.000	0.000
32	A	313	LEU	0	-0.009	0.002	22.100	0.012	0.012	0.000	0.000	0.000	0.000
33	A	314	GLN	0	-0.017	-0.024	23.198	0.014	0.014	0.000	0.000	0.000	0.000
34	A	315	LEU	0	0.005	-0.006	20.506	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	316	LEU	0	-0.015	0.001	18.604	0.012	0.012	0.000	0.000	0.000	0.000
36	A	317	HIS	0	-0.047	-0.033	19.650	0.022	0.022	0.000	0.000	0.000	0.000
37	A	318	GLU	-1	-0.962	-0.973	18.652	0.063	0.063	0.000	0.000	0.000	0.000
38	A	319	CYS	0	-0.106	-0.039	15.727	0.011	0.011	0.000	0.000	0.000	0.000
39	A	320	SER	0	0.029	0.002	14.885	0.007	0.007	0.000	0.000	0.000	0.000
40	A	321	PRO	0	0.050	0.002	15.716	0.035	0.035	0.000	0.000	0.000	0.000
41	A	322	SER	0	0.028	0.007	11.586	0.018	0.018	0.000	0.000	0.000	0.000
42	A	323	GLN	0	0.018	0.024	11.151	0.141	0.141	0.000	0.000	0.000	0.000
43	A	324	MET	0	-0.008	0.016	12.140	0.044	0.044	0.000	0.000	0.000	0.000
44	A	325	ASP	-1	-0.922	-0.957	10.919	0.909	0.909	0.000	0.000	0.000	0.000
45	A	326	LEU	0	0.009	0.015	5.918	0.069	0.069	0.000	0.000	0.000	0.000
46	A	327	LEU	0	0.012	-0.003	9.447	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	328	CYS	0	-0.060	-0.053	12.229	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	329	ALA	0	0.028	0.022	9.491	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	330	GLN	0	-0.026	-0.023	7.826	0.020	0.020	0.000	0.000	0.000	0.000
50	A	331	LEU	0	-0.054	-0.023	11.197	-0.098	-0.098	0.000	0.000	0.000	0.000
51	A	332	GLN	0	-0.026	-0.004	13.181	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	333	LEU	0	0.025	0.016	15.044	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	334	PRO	0	-0.049	-0.030	15.042	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	335	GLN	0	-0.033	-0.024	16.420	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	336	LEU	0	-0.020	0.026	19.311	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	337	SER	0	0.024	-0.012	22.209	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	338	ASP	-1	-0.815	-0.919	25.758	0.135	0.135	0.000	0.000	0.000	0.000
58	A	339	LEU	0	-0.037	-0.017	28.078	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	340	GLY	0	0.053	0.031	25.948	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	341	LEU	0	0.005	0.009	23.616	0.002	0.002	0.000	0.000	0.000	0.000
61	A	342	LEU	0	0.011	0.005	25.870	0.000	0.000	0.000	0.000	0.000	0.000
62	A	343	ARG	1	0.831	0.904	28.702	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	344	LEU	0	0.047	0.032	21.658	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	345	CYS	0	-0.024	-0.016	26.320	0.004	0.004	0.000	0.000	0.000	0.000
65	A	346	THR	0	-0.024	-0.018	27.657	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	347	TRP	0	0.022	-0.007	25.885	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	348	LEU	0	0.012	-0.005	22.835	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	349	LEU	0	-0.062	-0.026	26.995	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	350	ALA	0	-0.047	-0.022	30.344	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	351	LEU	0	-0.052	-0.007	24.662	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	352	SER	0	0.007	0.022	29.230	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	353	PRO	0	0.027	0.010	28.265	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	354	ASP	-1	-0.825	-0.908	28.505	0.097	0.097	0.000	0.000	0.000	0.000
74	A	355	LEU	0	-0.036	-0.006	22.568	0.003	0.003	0.000	0.000	0.000	0.000
75	A	356	SER	0	0.059	0.021	22.533	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	357	LEU	0	0.097	0.041	24.298	0.012	0.012	0.000	0.000	0.000	0.000
77	A	358	SER	0	0.004	0.006	20.407	0.006	0.006	0.000	0.000	0.000	0.000
78	A	359	ASN	0	0.038	0.010	19.270	0.043	0.043	0.000	0.000	0.000	0.000
79	A	360	ALA	0	0.045	0.027	20.361	0.022	0.022	0.000	0.000	0.000	0.000
80	A	361	THR	0	-0.055	-0.031	20.846	0.004	0.004	0.000	0.000	0.000	0.000
81	A	362	VAL	0	-0.012	-0.010	15.360	0.004	0.004	0.000	0.000	0.000	0.000
82	A	363	LEU	0	0.044	0.016	18.038	0.028	0.028	0.000	0.000	0.000	0.000
83	A	364	THR	0	-0.011	-0.005	19.712	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	365	ARG	1	0.869	0.928	18.121	-0.292	-0.292	0.000	0.000	0.000	0.000
85	A	366	SER	0	0.036	0.019	16.061	0.019	0.019	0.000	0.000	0.000	0.000
86	A	367	LEU	0	-0.033	-0.015	17.570	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	368	PHE	0	0.001	-0.028	20.851	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	369	LEU	0	0.001	0.018	18.059	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	370	GLY	0	0.038	0.018	19.498	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	371	ARG	1	0.857	0.935	20.300	-0.219	-0.219	0.000	0.000	0.000	0.000
91	A	372	ILE	0	0.000	-0.002	23.516	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	373	LEU	0	-0.004	-0.015	20.116	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	374	SER	0	-0.039	-0.025	22.488	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	375	LEU	0	-0.083	-0.016	24.817	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	376	THR	0	0.035	0.019	28.486	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	377	SER	0	-0.051	-0.031	31.117	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	378	SER	0	0.018	0.003	32.464	0.006	0.006	0.000	0.000	0.000	0.000
98	A	379	ALA	0	0.023	0.021	31.131	0.001	0.001	0.000	0.000	0.000	0.000
99	A	380	SER	0	0.024	0.002	30.993	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	381	ARG	1	1.019	0.999	33.378	-0.073	-0.073	0.000	0.000	0.000	0.000
101	A	382	LEU	0	-0.034	-0.006	31.367	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	383	LEU	0	0.059	0.048	26.813	0.003	0.003	0.000	0.000	0.000	0.000
103	A	384	THR	0	0.017	-0.004	30.158	0.005	0.005	0.000	0.000	0.000	0.000
104	A	385	THR	0	-0.046	-0.028	32.826	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	386	ALA	0	0.019	0.023	28.348	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	387	LEU	0	0.012	0.008	27.263	0.002	0.002	0.000	0.000	0.000	0.000
107	A	388	THR	0	-0.024	-0.035	29.667	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	389	SER	0	-0.030	-0.023	32.499	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	390	PHE	0	0.009	-0.005	24.840	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	391	ALA	0	0.003	-0.012	30.065	0.000	0.000	0.000	0.000	0.000	0.000
111	A	392	ALA	0	-0.034	-0.010	31.147	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	393	LYS	1	0.853	0.941	30.555	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	394	TYR	0	0.016	0.007	27.869	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	395	THR	0	0.044	0.017	29.380	0.011	0.011	0.000	0.000	0.000	0.000
115	A	396	TYR	0	0.072	0.022	28.812	0.006	0.006	0.000	0.000	0.000	0.000
116	A	397	PRO	0	0.003	0.010	25.656	0.006	0.006	0.000	0.000	0.000	0.000
117	A	398	VAL	0	0.025	0.026	25.743	0.015	0.015	0.000	0.000	0.000	0.000
118	A	399	CYS	0	-0.030	-0.016	26.597	0.008	0.008	0.000	0.000	0.000	0.000
119	A	400	SER	0	-0.020	-0.030	26.340	0.009	0.009	0.000	0.000	0.000	0.000
120	A	401	ALA	0	-0.014	-0.002	22.366	0.012	0.012	0.000	0.000	0.000	0.000
121	A	402	LEU	0	-0.003	-0.005	22.385	0.023	0.023	0.000	0.000	0.000	0.000
122	A	403	LEU	0	-0.008	0.013	24.508	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	404	ASP	-1	-0.806	-0.908	22.923	0.154	0.154	0.000	0.000	0.000	0.000
124	A	405	PRO	0	-0.010	0.000	19.872	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	406	VAL	0	0.017	0.005	21.889	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	407	LEU	0	-0.009	-0.002	24.717	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	408	GLN	0	-0.061	-0.039	22.854	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	409	ALA	0	-0.003	0.026	22.414	0.002	0.002	0.000	0.000	0.000	0.000
129	A	410	PRO	0	-0.044	-0.027	22.338	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	411	GLY	0	-0.006	-0.011	25.337	0.004	0.004	0.000	0.000	0.000	0.000
131	A	412	THR	0	-0.014	0.011	26.513	0.002	0.002	0.000	0.000	0.000	0.000
132	A	413	GLY	0	0.048	0.011	28.658	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	414	PRO	0	0.001	-0.013	32.063	0.005	0.005	0.000	0.000	0.000	0.000
134	A	415	ALA	0	0.033	0.035	31.567	0.000	0.000	0.000	0.000	0.000	0.000
135	A	416	GLN	0	0.006	0.007	27.253	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	417	THR	0	0.018	-0.015	30.184	0.001	0.001	0.000	0.000	0.000	0.000
137	A	418	GLU	-1	-0.906	-0.956	32.629	0.083	0.083	0.000	0.000	0.000	0.000
138	A	419	LEU	0	-0.010	-0.004	29.629	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	420	LEU	0	0.015	0.010	27.783	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	421	CYS	0	-0.061	-0.030	31.839	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	422	CYS	0	-0.047	-0.022	34.904	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	423	LEU	0	0.019	0.002	29.452	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	424	VAL	0	0.000	-0.002	33.102	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	425	LYS	1	0.890	0.959	35.299	-0.076	-0.076	0.000	0.000	0.000	0.000
145	A	426	MET	0	-0.054	0.001	34.708	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	427	GLU	-1	-0.907	-0.946	38.228	0.058	0.058	0.000	0.000	0.000	0.000
147	A	428	SER	0	0.030	0.012	35.652	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	429	LEU	0	-0.072	-0.026	33.525	0.003	0.003	0.000	0.000	0.000	0.000
149	A	430	GLU	-1	-0.875	-0.944	36.757	0.064	0.064	0.000	0.000	0.000	0.000
150	A	431	PRO	0	0.028	-0.003	38.202	0.003	0.003	0.000	0.000	0.000	0.000
151	A	432	ASP	-1	-0.838	-0.913	37.555	0.061	0.061	0.000	0.000	0.000	0.000
152	A	433	ALA	0	0.012	0.001	33.911	0.004	0.004	0.000	0.000	0.000	0.000
153	A	434	GLN	0	-0.068	-0.040	34.352	0.004	0.004	0.000	0.000	0.000	0.000
154	A	435	VAL	0	0.036	0.019	36.260	0.002	0.002	0.000	0.000	0.000	0.000
155	A	436	LEU	0	-0.041	-0.017	31.694	0.001	0.001	0.000	0.000	0.000	0.000
156	A	437	MET	0	-0.018	-0.006	28.903	0.006	0.006	0.000	0.000	0.000	0.000
157	A	438	LEU	0	-0.001	0.000	32.396	0.003	0.003	0.000	0.000	0.000	0.000
158	A	439	GLY	0	-0.025	-0.017	33.410	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	440	GLN	0	-0.028	-0.034	25.902	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	441	ILE	0	0.023	-0.003	29.599	0.003	0.003	0.000	0.000	0.000	0.000
161	A	442	LEU	0	-0.066	-0.039	31.601	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	443	GLU	-1	-0.869	-0.920	28.557	0.073	0.073	0.000	0.000	0.000	0.000
163	A	444	LEU	0	-0.036	0.013	26.145	0.003	0.003	0.000	0.000	0.000	0.000
164	A	445	PRO	0	-0.008	-0.015	27.170	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	446	TRP	0	-0.069	-0.050	30.199	0.000	0.000	0.000	0.000	0.000	0.000
166	A	447	LYS	1	0.863	0.927	27.601	-0.124	-0.124	0.000	0.000	0.000	0.000
167	A	448	GLU	-1	-0.866	-0.956	33.865	0.066	0.066	0.000	0.000	0.000	0.000
168	A	449	GLU	-1	-0.815	-0.909	30.397	0.099	0.099	0.000	0.000	0.000	0.000
169	A	450	THR	0	0.038	0.012	31.327	0.002	0.002	0.000	0.000	0.000	0.000
170	A	451	PHE	0	-0.026	-0.004	33.303	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	452	LEU	0	0.015	0.015	35.894	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	453	VAL	0	0.005	-0.005	32.070	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	454	LEU	0	0.033	0.022	35.283	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	455	GLN	0	-0.060	-0.041	36.846	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	456	SER	0	-0.041	-0.029	37.658	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	457	LEU	0	0.027	0.024	35.233	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	458	LEU	0	0.000	-0.010	38.791	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	459	GLU	-1	-0.837	-0.909	41.707	0.050	0.050	0.000	0.000	0.000	0.000
179	A	460	ARG	1	0.807	0.892	38.588	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	461	GLN	0	-0.061	-0.020	43.670	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	462	VAL	0	0.014	0.028	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	463	GLU	-1	-0.885	-0.940	42.329	0.044	0.044	0.000	0.000	0.000	0.000
183	A	464	MET	0	-0.045	-0.021	39.929	0.004	0.004	0.000	0.000	0.000	0.000
184	A	465	THR	0	0.009	-0.004	40.321	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	466	PRO	0	0.066	0.026	42.611	0.001	0.001	0.000	0.000	0.000	0.000
186	A	467	GLU	-1	-0.813	-0.881	39.995	0.042	0.042	0.000	0.000	0.000	0.000
187	A	468	LYS	1	0.901	0.949	33.025	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	469	PHE	0	0.057	0.010	39.411	0.002	0.002	0.000	0.000	0.000	0.000
189	A	470	SER	0	-0.062	-0.045	41.980	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	471	VAL	0	0.028	0.023	35.635	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	472	LEU	0	0.005	0.010	39.092	0.001	0.001	0.000	0.000	0.000	0.000
192	A	473	MET	0	-0.022	-0.011	39.975	0.000	0.000	0.000	0.000	0.000	0.000
193	A	474	GLU	-1	-0.824	-0.875	39.712	0.044	0.044	0.000	0.000	0.000	0.000
194	A	475	LYS	1	0.836	0.899	32.295	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	476	LEU	0	-0.019	-0.004	39.205	0.000	0.000	0.000	0.000	0.000	0.000
196	A	477	CYS	0	-0.042	-0.017	41.908	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	478	LYS	1	0.808	0.904	40.459	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	479	LYS	1	0.929	0.923	39.763	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	480	GLY	0	0.005	0.022	36.858	0.001	0.001	0.000	0.000	0.000	0.000
200	A	481	LEU	0	-0.052	-0.015	34.328	0.003	0.003	0.000	0.000	0.000	0.000
201	A	482	ALA	0	0.071	0.034	35.727	0.001	0.001	0.000	0.000	0.000	0.000
202	A	483	ALA	0	0.065	0.051	37.268	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	484	THR	0	0.025	-0.017	39.208	0.000	0.000	0.000	0.000	0.000	0.000
204	A	485	THR	0	-0.058	-0.030	41.582	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	486	SER	0	0.001	0.018	40.726	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	487	MET	0	0.019	0.000	42.820	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	488	ALA	0	0.033	0.019	39.558	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	489	TYR	0	0.011	0.003	40.733	0.000	0.000	0.000	0.000	0.000	0.000
209	A	490	ALA	0	-0.015	-0.007	42.142	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	491	LYS	1	0.920	0.940	43.893	-0.058	-0.058	0.000	0.000	0.000	0.000
211	A	492	LEU	0	0.001	0.021	39.201	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	493	MET	0	-0.004	-0.004	43.105	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	494	LEU	0	-0.012	-0.008	45.652	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	495	THR	0	0.004	0.025	44.318	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	496	VAL	0	0.006	0.011	43.373	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	497	MET	0	-0.047	-0.023	46.360	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	498	THR	0	-0.051	-0.030	49.743	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	499	LYS	1	0.885	0.935	46.501	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	500	TYR	0	-0.042	-0.023	43.215	0.000	0.000	0.000	0.000	0.000	0.000
220	A	501	GLN	0	-0.015	-0.009	48.701	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	502	ALA	0	0.000	-0.006	51.899	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	503	ASN	0	-0.010	0.008	46.136	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	504	ILE	0	-0.073	-0.020	48.621	0.000	0.000	0.000	0.000	0.000	0.000
224	A	505	THR	0	0.031	0.014	49.579	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	506	GLU	-1	-0.716	-0.836	51.910	0.027	0.027	0.000	0.000	0.000	0.000
226	A	507	THR	0	-0.007	-0.019	49.956	0.000	0.000	0.000	0.000	0.000	0.000
227	A	508	GLN	0	0.045	0.027	45.870	0.000	0.000	0.000	0.000	0.000	0.000
228	A	509	ARG	1	0.865	0.909	49.407	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	510	LEU	0	-0.014	-0.008	52.345	0.000	0.000	0.000	0.000	0.000	0.000
230	A	511	GLY	0	0.038	0.024	48.728	0.000	0.000	0.000	0.000	0.000	0.000
231	A	512	LEU	0	0.017	-0.017	47.104	0.001	0.001	0.000	0.000	0.000	0.000
232	A	513	ALA	0	-0.054	-0.033	49.670	0.000	0.000	0.000	0.000	0.000	0.000
233	A	514	MET	0	-0.011	0.000	50.156	0.000	0.000	0.000	0.000	0.000	0.000
234	A	515	ALA	0	-0.054	-0.016	46.754	0.000	0.000	0.000	0.000	0.000	0.000
235	A	516	LEU	0	-0.010	-0.019	48.628	0.001	0.001	0.000	0.000	0.000	0.000
236	A	517	GLU	-1	-0.996	-0.979	51.250	0.027	0.027	0.000	0.000	0.000	0.000
237	A	518	PRO	0	0.029	0.016	49.978	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	519	ASN	0	0.000	-0.026	52.980	0.001	0.001	0.000	0.000	0.000	0.000
239	A	520	THR	0	0.012	0.007	48.397	0.000	0.000	0.000	0.000	0.000	0.000
240	A	521	THR	0	-0.011	0.002	47.732	0.001	0.001	0.000	0.000	0.000	0.000
241	A	522	PHE	0	0.062	0.033	46.734	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	523	LEU	0	0.007	-0.013	48.497	0.000	0.000	0.000	0.000	0.000	0.000
243	A	524	ARG	1	0.970	1.007	51.754	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	525	LYS	1	0.966	0.980	53.932	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	526	SER	0	0.036	0.009	53.124	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	527	LEU	0	0.050	0.039	48.918	0.000	0.000	0.000	0.000	0.000	0.000
247	A	528	LYS	1	0.875	0.943	53.023	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	529	ALA	0	-0.024	-0.005	56.253	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	530	ALA	0	0.039	0.013	53.106	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	531	LEU	0	0.002	0.000	52.938	0.000	0.000	0.000	0.000	0.000	0.000
251	A	532	LYS	1	0.904	0.938	55.245	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	533	HIS	0	-0.049	-0.029	56.351	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	534	LEU	0	0.023	0.028	52.253	0.000	0.000	0.000	0.000	0.000	0.000
254	A	535	GLY	0	-0.100	-0.034	56.711	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:275:ALA)