FMO DATABASE

FMODB ID: 7M2ZK

Calculation Name: 5E4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E4Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q07409

Base Structure: X-ray

Registration Date: 2023-09-26

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3078997.736067
FMO2-HF: Nuclear repulsion	2972353.837149
FMO2-HF: Total energy	-106643.898917
FMO2-MP2: Total energy	-106963.560867

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:604:VAL)

Summations of interaction energy for fragment #1(A:604:VAL)

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.
-11.403	-1.249	7.336	-6.66	-10.829	-0.031

Interaction energy analysis for fragmet #1(A:604:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.037

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	606	VAL	0	0.019	0.005	3.841	-1.441	0.695	-0.031	-1.013	-1.092	0.000
4	A	607	ASP	-1	-0.938	-0.958	6.185	0.787	0.787	0.000	0.000	0.000	0.000
5	A	608	GLU	-1	-0.975	-0.988	9.671	0.087	0.087	0.000	0.000	0.000	0.000
6	A	609	ILE	0	-0.035	-0.030	10.701	-0.111	-0.111	0.000	0.000	0.000	0.000
7	A	610	THR	0	0.015	0.039	12.971	0.053	0.053	0.000	0.000	0.000	0.000
8	A	611	ASP	-1	-0.823	-0.905	15.694	-0.181	-0.181	0.000	0.000	0.000	0.000
9	A	612	THR	0	-0.004	0.000	16.771	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	613	THR	0	-0.074	-0.054	13.820	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	614	ALA	0	0.046	0.018	8.978	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	615	GLN	0	0.056	0.086	9.219	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	616	LEU	0	-0.012	-0.005	3.960	-0.460	-0.234	0.002	-0.033	-0.194	0.000
14	A	617	SER	0	0.050	0.039	4.088	-0.165	0.043	-0.001	-0.054	-0.152	0.000
15	A	618	TRP	0	-0.032	-0.012	2.273	-2.461	-0.646	4.564	-2.955	-3.424	-0.022
16	A	630	SER	0	-0.018	-0.005	12.918	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	631	TYR	0	-0.071	-0.049	8.315	0.006	0.006	0.000	0.000	0.000	0.000
18	A	632	ALA	0	0.028	0.017	9.732	0.001	0.001	0.000	0.000	0.000	0.000
19	A	633	VAL	0	0.030	0.014	6.062	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	634	GLN	0	-0.042	-0.017	7.274	0.102	0.102	0.000	0.000	0.000	0.000
21	A	635	ALA	0	0.032	-0.002	7.350	-0.185	-0.185	0.000	0.000	0.000	0.000
22	A	636	ARG	1	0.925	0.966	9.299	0.751	0.751	0.000	0.000	0.000	0.000
23	A	637	THR	0	0.066	0.045	11.207	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	638	PRO	0	-0.050	-0.029	14.031	0.015	0.015	0.000	0.000	0.000	0.000
25	A	639	PHE	0	0.017	0.013	17.192	0.018	0.018	0.000	0.000	0.000	0.000
26	A	640	SER	0	-0.023	0.018	14.441	0.017	0.017	0.000	0.000	0.000	0.000
27	A	641	VAL	0	0.017	0.005	17.063	0.002	0.002	0.000	0.000	0.000	0.000
28	A	642	GLY	0	-0.042	-0.028	14.641	0.006	0.006	0.000	0.000	0.000	0.000
29	A	643	TRP	0	-0.019	-0.024	7.035	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	644	GLN	0	0.009	0.004	12.265	0.037	0.037	0.000	0.000	0.000	0.000
31	A	645	SER	0	-0.005	0.002	11.859	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	646	VAL	0	0.011	0.008	9.837	0.000	0.000	0.000	0.000	0.000	0.000
33	A	647	ARG	1	0.863	0.928	12.715	0.116	0.116	0.000	0.000	0.000	0.000
34	A	648	THR	0	-0.050	-0.046	10.250	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	649	VAL	0	-0.017	0.023	12.899	0.029	0.029	0.000	0.000	0.000	0.000
36	A	650	PRO	0	0.003	-0.022	12.831	0.025	0.025	0.000	0.000	0.000	0.000
37	A	651	GLU	-1	-0.803	-0.885	14.031	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	652	VAL	0	-0.024	-0.007	15.089	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	653	ILE	0	0.043	0.026	9.748	0.033	0.033	0.000	0.000	0.000	0.000
40	A	654	ASP	-1	-0.876	-0.948	13.214	0.142	0.142	0.000	0.000	0.000	0.000
41	A	655	GLY	0	0.053	0.061	12.618	0.049	0.049	0.000	0.000	0.000	0.000
42	A	656	LYS	1	0.854	0.927	12.677	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	657	THR	0	-0.050	-0.069	12.394	0.041	0.041	0.000	0.000	0.000	0.000
44	A	658	HIS	0	-0.020	-0.013	7.963	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	659	THR	0	-0.008	-0.041	7.113	0.370	0.370	0.000	0.000	0.000	0.000
46	A	660	ALA	0	-0.061	-0.019	8.255	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	661	THR	0	0.009	-0.023	8.958	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	662	VAL	0	-0.025	-0.006	7.900	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	663	VAL	0	0.005	-0.007	10.876	0.020	0.020	0.000	0.000	0.000	0.000
50	A	664	GLU	-1	-0.933	-0.970	14.564	-0.168	-0.168	0.000	0.000	0.000	0.000
51	A	665	LEU	0	-0.063	-0.018	11.121	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	666	ASN	0	0.049	0.000	15.687	0.053	0.053	0.000	0.000	0.000	0.000
53	A	667	PRO	0	0.061	0.043	16.827	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	668	TRP	0	-0.034	0.000	18.185	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	669	VAL	0	0.004	0.005	15.154	0.003	0.003	0.000	0.000	0.000	0.000
56	A	670	GLU	-1	-0.964	-1.003	13.569	-0.496	-0.496	0.000	0.000	0.000	0.000
57	A	671	TYR	0	0.021	0.002	9.360	0.012	0.012	0.000	0.000	0.000	0.000
58	A	672	GLU	-1	-0.923	-0.955	7.225	-1.072	-1.072	0.000	0.000	0.000	0.000
59	A	673	PHE	0	0.073	0.017	4.030	0.111	0.270	0.000	-0.022	-0.137	0.000
60	A	674	ARG	1	0.904	0.965	3.058	-0.676	0.014	0.068	-0.288	-0.470	-0.001
61	A	675	ILE	0	0.017	0.001	2.491	-0.541	0.325	0.774	-0.288	-1.352	0.000
62	A	676	VAL	0	0.021	0.004	5.257	-0.044	0.011	-0.001	-0.002	-0.052	0.000
63	A	677	ALA	0	0.047	0.038	8.268	0.085	0.085	0.000	0.000	0.000	0.000
64	A	678	SER	0	-0.022	-0.003	10.311	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	679	ASN	0	0.044	0.025	14.118	0.044	0.044	0.000	0.000	0.000	0.000
66	A	680	LYS	1	0.953	0.972	17.527	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	681	ILE	0	-0.024	-0.013	21.085	0.007	0.007	0.000	0.000	0.000	0.000
68	A	682	GLY	0	0.025	0.016	17.780	0.011	0.011	0.000	0.000	0.000	0.000
69	A	683	GLY	0	-0.038	-0.044	14.748	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	684	GLY	0	-0.027	-0.009	12.111	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	685	GLU	-1	-0.959	-0.982	9.976	-0.296	-0.296	0.000	0.000	0.000	0.000
72	A	686	PRO	0	-0.050	-0.032	7.590	0.010	0.010	0.000	0.000	0.000	0.000
73	A	687	SER	0	0.008	0.040	2.453	-0.969	0.229	0.851	-0.764	-1.285	-0.002
74	A	688	LEU	0	-0.024	-0.012	2.906	-0.578	0.140	0.087	-0.166	-0.640	-0.001
75	A	689	PRO	0	-0.017	-0.019	3.295	-2.549	-1.336	0.074	-0.548	-0.739	-0.004
76	A	690	SER	0	0.020	0.012	2.228	-1.006	-0.380	0.935	-0.486	-1.074	-0.001
77	A	691	GLU	-1	-0.989	-0.994	3.803	-0.342	-0.098	0.014	-0.041	-0.218	0.000
78	A	692	LYS	1	0.882	0.939	7.167	0.693	0.693	0.000	0.000	0.000	0.000
79	A	693	VAL	0	0.037	0.036	7.990	0.118	0.118	0.000	0.000	0.000	0.000
80	A	694	ARG	1	0.894	0.967	10.532	0.315	0.315	0.000	0.000	0.000	0.000
81	A	695	THR	0	-0.054	-0.021	13.028	0.013	0.013	0.000	0.000	0.000	0.000
82	A	696	GLU	-1	-0.939	-0.991	14.777	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	697	GLU	-1	-0.877	-0.948	17.987	-0.155	-0.155	0.000	0.000	0.000	0.000
84	A	698	ALA	0	0.000	-0.002	21.343	0.012	0.012	0.000	0.000	0.000	0.000
85	A	699	ALA	0	-0.009	0.012	23.923	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	700	PRO	0	-0.014	0.013	26.254	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	701	GLU	-1	-0.857	-0.955	24.175	-0.121	-0.121	0.000	0.000	0.000	0.000
88	A	702	ILE	0	-0.046	-0.022	26.850	0.006	0.006	0.000	0.000	0.000	0.000
89	A	703	ALA	0	-0.042	-0.011	30.229	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	704	PRO	0	0.001	-0.001	33.336	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	705	SER	0	0.009	-0.010	34.967	0.007	0.007	0.000	0.000	0.000	0.000
92	A	706	GLU	-1	-0.957	-0.983	36.998	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	707	VAL	0	-0.011	0.003	39.744	0.001	0.001	0.000	0.000	0.000	0.000
94	A	708	SER	0	0.011	0.001	41.962	0.004	0.004	0.000	0.000	0.000	0.000
95	A	709	GLY	0	-0.048	-0.018	45.374	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	710	GLY	0	0.018	0.018	47.532	0.002	0.002	0.000	0.000	0.000	0.000
97	A	711	GLY	0	-0.033	-0.015	50.592	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	712	GLY	0	-0.008	-0.015	53.267	0.000	0.000	0.000	0.000	0.000	0.000
99	A	713	SER	0	-0.029	-0.016	53.869	0.002	0.002	0.000	0.000	0.000	0.000
100	A	714	ARG	1	0.949	0.972	56.572	0.033	0.033	0.000	0.000	0.000	0.000
101	A	715	SER	0	0.032	0.015	58.055	0.000	0.000	0.000	0.000	0.000	0.000
102	A	716	GLU	-1	-0.835	-0.918	52.784	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	717	LEU	0	0.030	0.019	49.856	0.001	0.001	0.000	0.000	0.000	0.000
104	A	718	VAL	0	-0.043	-0.012	47.429	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	719	ILE	0	0.028	0.016	43.345	0.001	0.001	0.000	0.000	0.000	0.000
106	A	720	THR	0	-0.055	-0.049	42.396	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	721	TRP	0	0.001	0.001	36.109	0.006	0.006	0.000	0.000	0.000	0.000
108	A	722	ASP	-1	-0.840	-0.902	35.560	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	723	PRO	0	-0.047	-0.030	32.370	0.001	0.001	0.000	0.000	0.000	0.000
110	A	724	VAL	0	0.022	0.001	28.325	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	725	PRO	0	-0.004	0.005	26.118	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	726	GLU	-1	-0.859	-0.949	22.792	-0.215	-0.215	0.000	0.000	0.000	0.000
113	A	727	GLU	-1	-0.965	-0.982	20.329	-0.250	-0.250	0.000	0.000	0.000	0.000
114	A	728	LEU	0	-0.027	-0.014	21.921	0.000	0.000	0.000	0.000	0.000	0.000
115	A	729	GLN	0	-0.072	-0.038	24.289	0.012	0.012	0.000	0.000	0.000	0.000
116	A	730	ASN	0	-0.017	-0.005	22.018	0.000	0.000	0.000	0.000	0.000	0.000
117	A	731	GLY	0	0.033	-0.014	22.861	0.002	0.002	0.000	0.000	0.000	0.000
118	A	732	GLY	0	-0.028	0.002	23.900	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	733	GLY	0	0.011	-0.017	25.805	0.009	0.009	0.000	0.000	0.000	0.000
120	A	734	PHE	0	0.004	0.002	27.913	0.008	0.008	0.000	0.000	0.000	0.000
121	A	735	GLY	0	-0.019	-0.003	29.860	0.002	0.002	0.000	0.000	0.000	0.000
122	A	736	TYR	0	0.038	0.021	32.641	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	737	VAL	0	-0.010	-0.004	36.031	0.004	0.004	0.000	0.000	0.000	0.000
124	A	738	VAL	0	0.001	0.000	38.893	0.000	0.000	0.000	0.000	0.000	0.000
125	A	739	ALA	0	0.005	0.003	42.077	0.003	0.003	0.000	0.000	0.000	0.000
126	A	740	PHE	0	-0.011	-0.024	44.667	0.000	0.000	0.000	0.000	0.000	0.000
127	A	741	ARG	1	0.856	0.936	48.177	0.038	0.038	0.000	0.000	0.000	0.000
128	A	742	PRO	0	0.026	0.023	51.694	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	743	LEU	0	0.026	-0.005	53.733	0.001	0.001	0.000	0.000	0.000	0.000
130	A	744	GLY	0	0.000	0.008	55.118	0.001	0.001	0.000	0.000	0.000	0.000
131	A	745	VAL	0	-0.021	0.003	54.451	0.002	0.002	0.000	0.000	0.000	0.000
132	A	746	THR	0	-0.012	-0.021	53.675	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	747	THR	0	-0.023	-0.015	51.667	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	748	TRP	0	-0.022	-0.002	47.252	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	749	ILE	0	0.002	0.016	47.906	0.001	0.001	0.000	0.000	0.000	0.000
136	A	750	GLN	0	-0.007	-0.012	42.979	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	751	THR	0	-0.040	-0.017	43.387	0.001	0.001	0.000	0.000	0.000	0.000
138	A	752	VAL	0	0.064	0.046	37.600	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	753	VAL	0	-0.050	-0.017	38.278	0.002	0.002	0.000	0.000	0.000	0.000
140	A	754	THR	0	0.089	-0.029	36.267	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	755	SER	0	-0.102	-0.067	37.352	0.002	0.002	0.000	0.000	0.000	0.000
142	A	756	PRO	0	-0.019	0.080	33.666	0.003	0.003	0.000	0.000	0.000	0.000
143	A	757	ASP	-1	-0.933	-0.974	32.838	-0.113	-0.113	0.000	0.000	0.000	0.000
144	A	758	ASN	0	0.030	-0.003	34.949	0.000	0.000	0.000	0.000	0.000	0.000
145	A	759	PRO	0	0.000	0.039	36.771	0.004	0.004	0.000	0.000	0.000	0.000
146	A	760	ARG	1	0.951	0.952	38.614	0.064	0.064	0.000	0.000	0.000	0.000
147	A	761	TYR	0	0.018	0.015	42.327	0.000	0.000	0.000	0.000	0.000	0.000
148	A	762	VAL	0	-0.041	-0.025	44.328	0.002	0.002	0.000	0.000	0.000	0.000
149	A	763	PHE	0	0.002	0.004	48.036	0.000	0.000	0.000	0.000	0.000	0.000
150	A	764	ARG	1	0.917	0.948	49.566	0.049	0.049	0.000	0.000	0.000	0.000
151	A	765	ASN	0	-0.011	-0.019	53.536	0.001	0.001	0.000	0.000	0.000	0.000
152	A	766	GLU	-1	-0.877	-0.943	56.489	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	767	SER	0	-0.054	-0.018	59.277	0.001	0.001	0.000	0.000	0.000	0.000
154	A	768	ILE	0	-0.074	-0.018	54.212	0.001	0.001	0.000	0.000	0.000	0.000
155	A	769	VAL	0	0.040	0.024	58.470	0.001	0.001	0.000	0.000	0.000	0.000
156	A	770	PRO	0	-0.041	0.005	59.170	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	771	PHE	0	-0.016	-0.008	57.280	0.001	0.001	0.000	0.000	0.000	0.000
158	A	772	SER	0	-0.015	-0.031	57.678	0.002	0.002	0.000	0.000	0.000	0.000
159	A	773	PRO	0	-0.008	0.012	54.908	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	774	TYR	0	0.000	-0.010	51.092	0.002	0.002	0.000	0.000	0.000	0.000
161	A	775	GLU	-1	-0.878	-0.932	49.337	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	776	VAL	0	0.006	-0.023	44.536	0.000	0.000	0.000	0.000	0.000	0.000
163	A	777	LYS	1	0.913	0.978	42.013	0.049	0.049	0.000	0.000	0.000	0.000
164	A	778	VAL	0	0.021	0.005	37.601	0.001	0.001	0.000	0.000	0.000	0.000
165	A	779	GLY	0	0.029	0.010	36.620	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	780	VAL	0	-0.021	0.009	31.287	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	781	TYR	0	-0.022	-0.006	31.805	0.005	0.005	0.000	0.000	0.000	0.000
168	A	782	ASN	0	0.031	0.008	26.068	0.003	0.003	0.000	0.000	0.000	0.000
169	A	783	ASN	0	-0.009	-0.015	27.419	0.004	0.004	0.000	0.000	0.000	0.000
170	A	784	LYS	1	0.885	0.949	23.336	0.123	0.123	0.000	0.000	0.000	0.000
171	A	785	GLY	0	-0.007	0.009	28.127	0.007	0.007	0.000	0.000	0.000	0.000
172	A	786	GLU	-1	-0.953	-0.987	31.153	-0.063	-0.063	0.000	0.000	0.000	0.000
173	A	787	GLY	0	0.058	0.033	31.700	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	788	PRO	0	-0.073	-0.021	31.521	0.007	0.007	0.000	0.000	0.000	0.000
175	A	789	PHE	0	-0.013	-0.025	34.700	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	790	SER	0	0.027	0.011	37.887	0.000	0.000	0.000	0.000	0.000	0.000
177	A	791	PRO	0	-0.018	-0.019	39.052	0.003	0.003	0.000	0.000	0.000	0.000
178	A	792	VAL	0	-0.013	0.001	42.172	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	793	THR	0	0.018	0.018	45.011	0.002	0.002	0.000	0.000	0.000	0.000
180	A	794	THR	0	-0.006	-0.013	47.190	0.002	0.002	0.000	0.000	0.000	0.000
181	A	795	VAL	0	-0.019	-0.003	47.601	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	796	PHE	0	0.007	-0.006	50.865	0.002	0.002	0.000	0.000	0.000	0.000
183	A	797	SER	0	-0.037	-0.014	53.174	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	798	ALA	0	0.003	0.006	54.939	0.001	0.001	0.000	0.000	0.000	0.000
185	A	799	GLU	-1	-0.792	-0.890	56.188	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	800	GLU	-1	-0.952	-0.995	59.771	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	801	GLU	-1	-0.923	-0.968	62.903	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	802	PRO	0	0.005	-0.003	64.090	0.001	0.001	0.000	0.000	0.000	0.000
189	A	803	THR	0	0.027	0.015	67.392	0.000	0.000	0.000	0.000	0.000	0.000
190	A	804	VAL	0	-0.027	-0.030	70.255	0.001	0.001	0.000	0.000	0.000	0.000
191	A	805	ALA	0	0.004	0.006	71.921	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	806	PRO	0	-0.038	-0.019	72.528	0.001	0.001	0.000	0.000	0.000	0.000
193	A	807	SER	0	0.020	0.007	75.362	0.000	0.000	0.000	0.000	0.000	0.000
194	A	808	HIS	0	-0.013	-0.021	78.963	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	809	ILE	0	0.015	0.027	76.432	0.000	0.000	0.000	0.000	0.000	0.000
196	A	810	SER	0	-0.055	-0.026	79.522	0.001	0.001	0.000	0.000	0.000	0.000
197	A	811	ALA	0	0.014	-0.010	79.720	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	812	HIS	0	0.049	0.039	81.310	0.001	0.001	0.000	0.000	0.000	0.000
199	A	813	SER	0	-0.032	-0.008	81.469	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	814	LEU	0	0.033	0.024	78.161	0.001	0.001	0.000	0.000	0.000	0.000
201	A	815	SER	0	-0.027	-0.042	79.622	0.001	0.001	0.000	0.000	0.000	0.000
202	A	816	SER	0	-0.036	-0.030	81.839	0.000	0.000	0.000	0.000	0.000	0.000
203	A	817	SER	0	-0.018	-0.005	77.011	0.000	0.000	0.000	0.000	0.000	0.000
204	A	818	GLU	-1	-0.893	-0.946	75.674	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	819	ILE	0	0.013	-0.002	76.790	0.001	0.001	0.000	0.000	0.000	0.000
206	A	820	GLU	-1	-0.900	-0.929	76.389	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	821	VAL	0	-0.042	-0.023	75.088	0.001	0.001	0.000	0.000	0.000	0.000
208	A	822	SER	0	0.031	0.002	76.097	0.000	0.000	0.000	0.000	0.000	0.000
209	A	823	TRP	0	-0.030	-0.012	70.820	0.000	0.000	0.000	0.000	0.000	0.000
210	A	824	ASN	0	0.030	0.024	77.027	0.000	0.000	0.000	0.000	0.000	0.000
211	A	825	THR	0	-0.018	-0.008	72.573	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	826	ILE	0	-0.026	-0.005	70.172	0.001	0.001	0.000	0.000	0.000	0.000
213	A	827	PRO	0	-0.017	-0.012	72.478	0.000	0.000	0.000	0.000	0.000	0.000
214	A	828	TRP	0	-0.005	-0.009	64.083	0.000	0.000	0.000	0.000	0.000	0.000
215	A	829	LYS	1	0.935	0.965	67.906	0.028	0.028	0.000	0.000	0.000	0.000
216	A	830	LEU	0	0.055	0.015	65.129	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	831	SER	0	0.006	0.013	63.360	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	832	ASN	0	-0.044	-0.019	62.823	0.000	0.000	0.000	0.000	0.000	0.000
219	A	833	GLY	0	0.109	0.065	60.922	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	834	HIS	0	-0.019	-0.001	57.535	0.002	0.002	0.000	0.000	0.000	0.000
221	A	835	LEU	0	-0.040	-0.012	61.521	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	836	LEU	0	-0.036	-0.018	57.874	0.000	0.000	0.000	0.000	0.000	0.000
223	A	837	GLY	0	-0.001	-0.004	61.754	0.000	0.000	0.000	0.000	0.000	0.000
224	A	838	TYR	0	0.029	0.024	64.783	0.001	0.001	0.000	0.000	0.000	0.000
225	A	839	GLU	-1	-0.860	-0.955	64.766	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	840	VAL	0	0.040	0.011	67.247	0.001	0.001	0.000	0.000	0.000	0.000
227	A	841	ARG	1	0.928	0.974	65.589	0.032	0.032	0.000	0.000	0.000	0.000
228	A	842	TYR	0	0.027	0.005	70.065	0.001	0.001	0.000	0.000	0.000	0.000
229	A	843	TRP	0	-0.019	0.003	72.320	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	844	ASN	0	0.045	0.022	74.827	0.000	0.000	0.000	0.000	0.000	0.000
231	A	845	ASN	0	0.017	-0.003	77.724	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	846	GLY	0	-0.006	-0.006	79.013	0.001	0.001	0.000	0.000	0.000	0.000
233	A	847	GLY	0	-0.051	-0.015	77.267	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	848	GLU	-1	-0.909	-0.944	72.892	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	849	GLU	-1	-0.880	-0.930	68.123	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	850	GLU	-1	-0.975	-1.002	65.123	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	851	SER	0	-0.045	-0.021	68.943	0.000	0.000	0.000	0.000	0.000	0.000
238	A	852	SER	0	-0.018	-0.022	69.422	0.001	0.001	0.000	0.000	0.000	0.000
239	A	853	ARG	1	0.912	0.958	67.565	0.030	0.030	0.000	0.000	0.000	0.000
240	A	854	LYS	1	0.857	0.916	62.204	0.038	0.038	0.000	0.000	0.000	0.000
241	A	855	VAL	0	0.037	0.034	66.179	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	856	LYS	1	0.891	0.957	60.307	0.039	0.039	0.000	0.000	0.000	0.000
243	A	857	VAL	0	0.017	0.011	65.108	0.000	0.000	0.000	0.000	0.000	0.000
244	A	858	ALA	0	0.015	0.008	64.117	0.000	0.000	0.000	0.000	0.000	0.000
245	A	859	GLY	0	0.070	0.027	64.569	0.001	0.001	0.000	0.000	0.000	0.000
246	A	860	ASN	0	-0.027	-0.017	65.389	0.001	0.001	0.000	0.000	0.000	0.000
247	A	861	GLN	0	0.003	0.009	67.739	0.002	0.002	0.000	0.000	0.000	0.000
248	A	862	THR	0	-0.009	-0.011	70.014	0.000	0.000	0.000	0.000	0.000	0.000
249	A	863	SER	0	-0.033	-0.012	72.477	0.001	0.001	0.000	0.000	0.000	0.000
250	A	864	ALA	0	0.016	0.004	71.096	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	865	VAL	0	0.018	0.018	72.342	0.001	0.001	0.000	0.000	0.000	0.000
252	A	866	LEU	0	-0.024	-0.014	71.873	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	867	ARG	1	0.997	0.983	70.416	0.030	0.030	0.000	0.000	0.000	0.000
254	A	868	GLY	0	0.002	-0.002	72.180	0.000	0.000	0.000	0.000	0.000	0.000
255	A	869	LEU	0	-0.045	-0.002	73.227	0.000	0.000	0.000	0.000	0.000	0.000
256	A	870	LYS	1	0.969	0.974	75.991	0.026	0.026	0.000	0.000	0.000	0.000
257	A	871	SER	0	-0.010	-0.011	78.642	0.000	0.000	0.000	0.000	0.000	0.000
258	A	872	ASN	0	-0.074	-0.036	82.240	0.000	0.000	0.000	0.000	0.000	0.000
259	A	873	LEU	0	0.033	0.021	79.094	0.000	0.000	0.000	0.000	0.000	0.000
260	A	874	ALA	0	0.000	0.008	82.386	0.000	0.000	0.000	0.000	0.000	0.000
261	A	875	TYR	0	0.018	0.009	75.542	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	876	TYR	0	-0.016	-0.011	77.959	0.001	0.001	0.000	0.000	0.000	0.000
263	A	877	THR	0	-0.030	-0.031	74.285	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	878	ALA	0	0.041	0.021	74.377	0.001	0.001	0.000	0.000	0.000	0.000
265	A	879	VAL	0	0.007	0.016	71.715	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	880	ARG	1	0.914	0.972	65.273	0.034	0.034	0.000	0.000	0.000	0.000
267	A	881	ALA	0	0.043	0.028	67.742	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	882	TYR	0	-0.039	-0.026	60.697	0.000	0.000	0.000	0.000	0.000	0.000
269	A	883	ASN	0	0.014	-0.023	61.214	0.000	0.000	0.000	0.000	0.000	0.000
270	A	884	SER	0	-0.058	-0.037	55.870	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	885	ALA	0	0.024	0.023	57.110	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	886	GLY	0	0.010	0.014	59.123	0.000	0.000	0.000	0.000	0.000	0.000
273	A	887	ALA	0	-0.067	-0.051	61.514	0.001	0.001	0.000	0.000	0.000	0.000
274	A	888	GLY	0	0.065	0.051	65.052	0.000	0.000	0.000	0.000	0.000	0.000
275	A	889	PRO	0	-0.066	-0.028	68.473	0.000	0.000	0.000	0.000	0.000	0.000
276	A	890	PHE	0	-0.061	-0.039	69.051	0.000	0.000	0.000	0.000	0.000	0.000
277	A	891	SER	0	0.022	0.001	73.067	0.000	0.000	0.000	0.000	0.000	0.000
278	A	892	ALA	0	-0.029	-0.007	76.203	0.000	0.000	0.000	0.000	0.000	0.000
279	A	893	THR	0	0.027	0.012	77.820	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	894	VAL	0	-0.023	-0.002	79.294	0.001	0.001	0.000	0.000	0.000	0.000
281	A	895	ASN	0	-0.025	-0.031	80.250	0.000	0.000	0.000	0.000	0.000	0.000
282	A	896	ALA	0	0.032	0.036	81.658	0.001	0.001	0.000	0.000	0.000	0.000
283	A	897	THR	0	0.019	-0.001	82.480	0.000	0.000	0.000	0.000	0.000	0.000
284	A	898	THR	0	-0.031	-0.004	79.983	0.001	0.001	0.000	0.000	0.000	0.000
285	A	899	LYS	1	0.940	0.985	83.219	0.021	0.021	0.000	0.000	0.000	0.000
286	A	900	LYS	1	1.009	1.005	84.313	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:604:VAL)