FMO DATABASE

FMODB ID: 52VKZ

Calculation Name: 3TVT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TVT

Chain ID: A

ChEMBL ID:

UniProt ID: P31007

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3386851.951637
FMO2-HF: Nuclear repulsion	3282792.014975
FMO2-HF: Total energy	-104059.936662
FMO2-MP2: Total energy	-104363.43732

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:602:SER)

Summations of interaction energy for fragment #1(A:602:SER)

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.
5.533	-0.212	0.334	6.119	-0.707	0.003

Interaction energy analysis for fragmet #1(A:602:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.030

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	604	TYR	0	-0.030	0.007	2.938	2.409	-3.351	0.335	6.121	-0.696	0.003
4	A	605	VAL	0	-0.001	-0.003	6.475	0.938	0.938	0.000	0.000	0.000	0.000
5	A	606	ARG	1	0.880	0.950	9.129	-0.475	-0.475	0.000	0.000	0.000	0.000
6	A	607	ALA	0	0.014	0.005	12.731	0.068	0.068	0.000	0.000	0.000	0.000
7	A	608	LEU	0	-0.010	0.004	15.160	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	609	PHE	0	-0.042	-0.020	16.175	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	610	ASP	-1	-0.873	-0.936	19.434	0.033	0.033	0.000	0.000	0.000	0.000
10	A	611	TYR	0	-0.074	-0.048	18.720	0.006	0.006	0.000	0.000	0.000	0.000
11	A	612	ASP	-1	-0.895	-0.959	21.145	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	613	PRO	0	-0.048	-0.008	21.061	0.005	0.005	0.000	0.000	0.000	0.000
13	A	623	GLY	0	-0.009	-0.017	18.849	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	624	LEU	0	-0.054	-0.024	14.479	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	625	PRO	0	0.040	0.018	18.186	0.023	0.023	0.000	0.000	0.000	0.000
16	A	626	PHE	0	-0.082	-0.044	16.074	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	627	LYS	1	0.921	0.962	19.042	0.018	0.018	0.000	0.000	0.000	0.000
18	A	628	HIS	0	0.020	0.028	18.832	0.010	0.010	0.000	0.000	0.000	0.000
19	A	629	GLY	0	0.031	0.005	17.931	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	630	ASP	-1	-0.820	-0.916	16.196	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	631	ILE	0	-0.016	-0.006	10.614	0.059	0.059	0.000	0.000	0.000	0.000
22	A	632	LEU	0	-0.002	-0.008	10.667	-0.135	-0.135	0.000	0.000	0.000	0.000
23	A	633	HIS	0	0.005	-0.001	4.872	1.265	1.265	0.000	0.000	0.000	0.000
24	A	634	VAL	0	0.018	0.008	5.562	0.060	0.060	0.000	0.000	0.000	0.000
25	A	635	THR	0	-0.058	-0.052	5.199	-0.599	-0.584	-0.001	-0.002	-0.011	0.000
26	A	636	ASN	0	0.004	-0.004	7.492	0.013	0.013	0.000	0.000	0.000	0.000
27	A	637	ALA	0	0.023	0.006	7.085	0.128	0.128	0.000	0.000	0.000	0.000
28	A	638	SER	0	-0.024	-0.010	8.741	0.070	0.070	0.000	0.000	0.000	0.000
29	A	639	ASP	-1	-0.840	-0.899	11.332	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	640	ASP	-1	-0.845	-0.926	13.392	0.095	0.095	0.000	0.000	0.000	0.000
31	A	641	GLU	-1	-0.847	-0.880	15.349	0.102	0.102	0.000	0.000	0.000	0.000
32	A	642	TRP	0	-0.037	-0.024	15.251	0.023	0.023	0.000	0.000	0.000	0.000
33	A	643	TRP	0	0.054	0.026	9.899	0.061	0.061	0.000	0.000	0.000	0.000
34	A	644	GLN	0	0.033	0.028	10.617	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	645	ALA	0	-0.004	-0.015	9.725	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	646	ARG	1	0.936	0.963	9.987	1.013	1.013	0.000	0.000	0.000	0.000
37	A	647	ARG	1	0.912	0.975	11.673	0.198	0.198	0.000	0.000	0.000	0.000
38	A	648	VAL	0	-0.047	-0.008	10.479	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	649	LEU	0	0.004	0.003	13.432	0.081	0.081	0.000	0.000	0.000	0.000
40	A	658	GLY	0	0.049	0.029	14.983	0.004	0.004	0.000	0.000	0.000	0.000
41	A	659	ILE	0	-0.046	-0.025	14.443	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	660	VAL	0	0.026	0.015	12.477	0.016	0.016	0.000	0.000	0.000	0.000
43	A	661	PRO	0	0.007	0.010	14.765	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	662	SER	0	0.027	0.008	12.902	0.040	0.040	0.000	0.000	0.000	0.000
45	A	663	LYS	1	0.940	0.959	12.377	-0.447	-0.447	0.000	0.000	0.000	0.000
46	A	664	ARG	1	0.914	0.960	14.112	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	665	ARG	1	0.905	0.967	16.615	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	666	TRP	0	0.037	0.004	17.443	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	667	GLU	-1	-0.806	-0.913	17.270	0.292	0.292	0.000	0.000	0.000	0.000
50	A	668	ARG	1	0.775	0.871	19.950	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	669	LYS	1	0.920	0.964	22.153	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	670	MET	0	-0.041	-0.018	21.970	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	671	ARG	1	0.939	0.981	20.396	-0.160	-0.160	0.000	0.000	0.000	0.000
54	A	672	ALA	0	-0.033	0.008	25.775	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	771	VAL	0	-0.025	-0.032	20.228	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	772	LEU	0	0.038	0.043	19.234	0.031	0.031	0.000	0.000	0.000	0.000
57	A	773	SER	0	-0.051	-0.055	15.880	0.002	0.002	0.000	0.000	0.000	0.000
58	A	774	TYR	0	-0.028	-0.043	11.538	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	775	GLU	-1	-0.852	-0.923	11.926	0.482	0.482	0.000	0.000	0.000	0.000
60	A	776	ALA	0	-0.019	0.004	6.643	0.019	0.019	0.000	0.000	0.000	0.000
61	A	777	VAL	0	0.003	0.007	7.662	-0.312	-0.312	0.000	0.000	0.000	0.000
62	A	778	GLN	0	0.021	0.013	6.596	0.449	0.449	0.000	0.000	0.000	0.000
63	A	779	ARG	1	0.902	0.945	7.998	0.309	0.309	0.000	0.000	0.000	0.000
64	A	780	LEU	0	0.029	0.022	10.570	0.047	0.047	0.000	0.000	0.000	0.000
65	A	781	SER	0	-0.003	-0.002	13.577	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	782	ILE	0	-0.047	-0.022	16.785	0.026	0.026	0.000	0.000	0.000	0.000
67	A	783	ASN	0	-0.017	-0.016	19.613	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	784	TYR	0	0.056	0.041	20.114	0.004	0.004	0.000	0.000	0.000	0.000
69	A	785	THR	0	-0.001	0.001	23.777	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	786	ARG	1	0.820	0.895	18.013	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	787	PRO	0	0.032	0.022	24.168	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	788	VAL	0	-0.031	-0.011	25.206	0.003	0.003	0.000	0.000	0.000	0.000
73	A	789	ILE	0	0.022	0.016	25.822	0.000	0.000	0.000	0.000	0.000	0.000
74	A	790	ILE	0	0.031	0.026	27.047	0.003	0.003	0.000	0.000	0.000	0.000
75	A	791	LEU	0	-0.001	-0.009	27.104	0.002	0.002	0.000	0.000	0.000	0.000
76	A	792	GLY	0	0.048	0.026	30.293	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	793	PRO	0	-0.036	-0.030	32.280	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	794	LEU	0	0.015	0.002	34.609	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	795	LYS	1	0.878	0.958	33.051	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	796	ASP	-1	-0.849	-0.919	34.560	0.028	0.028	0.000	0.000	0.000	0.000
81	A	797	ARG	1	0.916	0.965	37.891	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	798	ILE	0	0.023	0.004	32.408	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	799	ASN	0	-0.008	-0.018	33.208	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	800	ASP	-1	-0.902	-0.947	35.511	0.015	0.015	0.000	0.000	0.000	0.000
85	A	801	ASP	-1	-0.909	-0.951	36.987	0.002	0.002	0.000	0.000	0.000	0.000
86	A	802	LEU	0	-0.065	-0.042	31.760	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	803	ILE	0	-0.037	-0.020	35.766	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	804	SER	0	-0.043	-0.026	37.551	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	805	GLU	-1	-0.837	-0.884	38.428	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	806	TYR	0	-0.108	-0.065	35.489	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	807	PRO	0	0.107	0.067	36.458	0.001	0.001	0.000	0.000	0.000	0.000
92	A	808	ASP	-1	-0.931	-0.973	37.547	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	809	LYS	1	0.835	0.918	32.452	0.018	0.018	0.000	0.000	0.000	0.000
94	A	810	PHE	0	-0.018	-0.001	30.239	0.002	0.002	0.000	0.000	0.000	0.000
95	A	811	GLY	0	0.001	0.000	33.523	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	812	SER	0	0.025	0.016	34.301	0.002	0.002	0.000	0.000	0.000	0.000
97	A	813	CYS	0	-0.023	-0.015	33.882	0.001	0.001	0.000	0.000	0.000	0.000
98	A	814	VAL	0	0.017	0.023	36.517	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	815	PRO	0	-0.032	0.003	38.671	0.003	0.003	0.000	0.000	0.000	0.000
100	A	816	HIS	0	0.077	0.025	38.543	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	817	THR	0	0.002	-0.001	41.436	0.001	0.001	0.000	0.000	0.000	0.000
102	A	818	THR	0	0.025	0.003	44.321	0.000	0.000	0.000	0.000	0.000	0.000
103	A	819	ARG	1	0.698	0.848	46.913	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	820	PRO	0	0.035	0.008	49.521	0.000	0.000	0.000	0.000	0.000	0.000
105	A	821	LYS	1	0.934	0.982	50.917	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	822	ARG	1	0.906	0.942	51.985	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	823	GLU	-1	-0.901	-0.950	54.847	0.015	0.015	0.000	0.000	0.000	0.000
108	A	824	TYR	0	-0.050	-0.033	56.000	0.000	0.000	0.000	0.000	0.000	0.000
109	A	825	GLU	-1	-0.760	-0.827	50.647	0.022	0.022	0.000	0.000	0.000	0.000
110	A	826	VAL	0	-0.064	-0.043	48.940	0.000	0.000	0.000	0.000	0.000	0.000
111	A	827	ASP	-1	-0.860	-0.944	46.527	0.027	0.027	0.000	0.000	0.000	0.000
112	A	828	GLY	0	0.034	0.016	43.810	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	829	ARG	1	0.861	0.937	43.779	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	830	ASP	-1	-0.862	-0.933	44.501	0.019	0.019	0.000	0.000	0.000	0.000
115	A	831	TYR	0	0.000	-0.022	43.170	0.001	0.001	0.000	0.000	0.000	0.000
116	A	832	HIS	0	-0.019	0.013	39.726	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	833	PHE	0	-0.008	-0.023	43.812	0.002	0.002	0.000	0.000	0.000	0.000
118	A	834	VAL	0	-0.020	-0.005	42.854	0.000	0.000	0.000	0.000	0.000	0.000
119	A	835	SER	0	-0.021	-0.013	46.231	0.000	0.000	0.000	0.000	0.000	0.000
120	A	836	SER	0	0.039	0.018	47.796	0.000	0.000	0.000	0.000	0.000	0.000
121	A	837	ARG	1	0.916	0.935	45.215	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	838	GLU	-1	-0.902	-0.949	45.058	0.042	0.042	0.000	0.000	0.000	0.000
123	A	839	GLN	0	-0.009	-0.009	42.228	0.001	0.001	0.000	0.000	0.000	0.000
124	A	840	MET	0	0.009	0.014	39.635	0.001	0.001	0.000	0.000	0.000	0.000
125	A	841	GLU	-1	-0.857	-0.930	40.211	0.054	0.054	0.000	0.000	0.000	0.000
126	A	842	ARG	1	0.917	0.969	39.578	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	843	ASP	-1	-0.892	-0.955	37.754	0.053	0.053	0.000	0.000	0.000	0.000
128	A	844	ILE	0	-0.053	-0.029	35.631	0.005	0.005	0.000	0.000	0.000	0.000
129	A	845	GLN	0	-0.036	-0.020	34.638	0.006	0.006	0.000	0.000	0.000	0.000
130	A	846	ASN	0	-0.044	-0.009	34.144	0.007	0.007	0.000	0.000	0.000	0.000
131	A	847	HIS	0	-0.060	-0.028	29.676	0.005	0.005	0.000	0.000	0.000	0.000
132	A	848	LEU	0	0.024	0.026	30.902	0.003	0.003	0.000	0.000	0.000	0.000
133	A	849	PHE	0	-0.022	-0.018	33.132	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	850	ILE	0	-0.044	-0.027	28.649	0.007	0.007	0.000	0.000	0.000	0.000
135	A	851	GLU	-1	-0.829	-0.921	30.586	0.069	0.069	0.000	0.000	0.000	0.000
136	A	852	ALA	0	0.014	0.000	33.353	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	853	GLY	0	0.005	0.014	36.940	0.003	0.003	0.000	0.000	0.000	0.000
138	A	854	GLN	0	0.023	0.005	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	855	TYR	0	-0.020	-0.010	43.596	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	856	ASN	0	-0.007	-0.009	46.469	0.000	0.000	0.000	0.000	0.000	0.000
141	A	857	ASP	-1	-0.901	-0.949	48.589	0.031	0.031	0.000	0.000	0.000	0.000
142	A	858	ASN	0	-0.032	-0.005	47.341	0.001	0.001	0.000	0.000	0.000	0.000
143	A	859	LEU	0	0.006	-0.002	41.982	0.001	0.001	0.000	0.000	0.000	0.000
144	A	860	TYR	0	0.004	-0.006	41.530	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	861	GLY	0	0.042	0.018	37.668	0.003	0.003	0.000	0.000	0.000	0.000
146	A	862	THR	0	0.030	0.031	33.059	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	863	SER	0	0.033	0.024	33.736	0.005	0.005	0.000	0.000	0.000	0.000
148	A	864	VAL	0	0.026	-0.005	28.401	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	865	ALA	0	-0.025	-0.017	30.812	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	866	SER	0	0.064	0.030	32.970	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	867	VAL	0	0.013	-0.017	28.447	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	868	ARG	1	0.927	0.966	27.333	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	869	GLU	-1	-0.870	-0.929	29.872	0.032	0.032	0.000	0.000	0.000	0.000
154	A	870	VAL	0	-0.092	-0.042	31.726	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	871	ALA	0	0.004	-0.006	26.795	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	872	GLU	-1	-0.930	-0.982	28.134	0.039	0.039	0.000	0.000	0.000	0.000
157	A	873	LYS	1	0.906	0.975	29.731	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	874	GLY	0	-0.014	0.007	29.659	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	875	LYS	1	0.879	0.949	30.723	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	876	HIS	1	0.848	0.918	25.520	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	877	CYS	0	-0.018	-0.004	29.262	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	878	ILE	0	0.025	0.027	29.946	0.005	0.005	0.000	0.000	0.000	0.000
163	A	879	LEU	0	-0.049	-0.039	28.614	0.000	0.000	0.000	0.000	0.000	0.000
164	A	880	ASP	-1	-0.916	-0.951	31.968	0.040	0.040	0.000	0.000	0.000	0.000
165	A	881	VAL	0	-0.024	-0.002	29.777	0.001	0.001	0.000	0.000	0.000	0.000
166	A	882	SER	0	-0.046	-0.041	31.551	0.002	0.002	0.000	0.000	0.000	0.000
167	A	883	GLY	0	0.053	0.009	27.577	0.003	0.003	0.000	0.000	0.000	0.000
168	A	884	ASN	0	0.026	0.009	26.395	0.019	0.019	0.000	0.000	0.000	0.000
169	A	885	ALA	0	0.011	0.011	27.162	0.008	0.008	0.000	0.000	0.000	0.000
170	A	886	ILE	0	-0.028	-0.005	21.681	0.002	0.002	0.000	0.000	0.000	0.000
171	A	887	LYS	1	0.951	0.991	19.440	-0.224	-0.224	0.000	0.000	0.000	0.000
172	A	888	ARG	1	0.959	0.969	22.880	-0.111	-0.111	0.000	0.000	0.000	0.000
173	A	889	LEU	0	0.053	0.027	24.161	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	890	GLN	0	-0.027	-0.014	18.205	0.015	0.015	0.000	0.000	0.000	0.000
175	A	891	VAL	0	-0.056	-0.021	20.221	0.008	0.008	0.000	0.000	0.000	0.000
176	A	892	ALA	0	-0.024	0.001	22.111	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	893	GLN	0	-0.052	-0.031	18.138	0.008	0.008	0.000	0.000	0.000	0.000
178	A	894	LEU	0	-0.014	0.004	21.252	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	895	TYR	0	0.055	0.005	16.498	0.009	0.009	0.000	0.000	0.000	0.000
180	A	896	PRO	0	0.016	0.019	20.551	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	897	VAL	0	-0.044	-0.020	21.087	0.012	0.012	0.000	0.000	0.000	0.000
182	A	898	ALA	0	0.026	0.012	22.028	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	899	VAL	0	0.031	0.014	23.005	0.007	0.007	0.000	0.000	0.000	0.000
184	A	900	PHE	0	0.011	0.011	25.169	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	901	ILE	0	0.024	-0.008	27.086	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	902	LYS	1	0.880	0.953	26.795	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	903	PRO	0	-0.035	-0.004	30.353	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	904	LYS	1	0.954	0.966	32.186	0.010	0.010	0.000	0.000	0.000	0.000
189	A	905	SER	0	0.000	-0.005	34.196	0.001	0.001	0.000	0.000	0.000	0.000
190	A	906	VAL	0	0.044	0.009	37.369	0.001	0.001	0.000	0.000	0.000	0.000
191	A	907	ASP	-1	-0.890	-0.945	40.489	0.004	0.004	0.000	0.000	0.000	0.000
192	A	908	SER	0	0.029	0.029	37.673	0.000	0.000	0.000	0.000	0.000	0.000
193	A	909	VAL	0	-0.038	-0.034	37.856	0.000	0.000	0.000	0.000	0.000	0.000
194	A	910	MET	0	-0.019	-0.018	40.056	0.000	0.000	0.000	0.000	0.000	0.000
195	A	911	GLU	-1	-0.912	-0.938	41.607	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	912	MET	0	-0.067	-0.024	36.500	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	913	ASN	0	-0.021	-0.019	41.781	0.000	0.000	0.000	0.000	0.000	0.000
198	A	914	ARG	1	1.000	1.006	43.839	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	915	ARG	1	0.917	0.960	46.732	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	916	MET	0	-0.046	-0.007	42.519	0.001	0.001	0.000	0.000	0.000	0.000
201	A	917	THR	0	0.074	0.043	47.279	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	918	GLU	-1	-0.844	-0.959	45.439	0.018	0.018	0.000	0.000	0.000	0.000
203	A	919	GLU	-1	-0.935	-0.944	46.690	0.021	0.021	0.000	0.000	0.000	0.000
204	A	920	GLN	0	-0.072	-0.047	45.102	0.004	0.004	0.000	0.000	0.000	0.000
205	A	921	ALA	0	0.055	0.022	42.433	0.002	0.002	0.000	0.000	0.000	0.000
206	A	922	LYS	1	0.978	1.007	40.940	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	923	LYS	1	0.950	0.974	40.341	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	924	THR	0	-0.021	-0.008	38.167	0.004	0.004	0.000	0.000	0.000	0.000
209	A	925	TYR	0	-0.017	-0.012	34.202	0.004	0.004	0.000	0.000	0.000	0.000
210	A	926	GLU	-1	-0.854	-0.961	35.460	0.037	0.037	0.000	0.000	0.000	0.000
211	A	927	ARG	1	0.928	0.964	34.648	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	928	ALA	0	-0.012	-0.003	32.594	0.006	0.006	0.000	0.000	0.000	0.000
213	A	929	ILE	0	-0.020	0.013	30.949	0.006	0.006	0.000	0.000	0.000	0.000
214	A	930	LYS	1	0.913	0.961	30.074	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	931	MET	0	0.011	0.020	29.078	0.005	0.005	0.000	0.000	0.000	0.000
216	A	932	GLU	-1	-0.873	-0.963	25.156	0.078	0.078	0.000	0.000	0.000	0.000
217	A	933	GLN	0	-0.023	-0.030	25.236	0.012	0.012	0.000	0.000	0.000	0.000
218	A	934	GLU	-1	-0.953	-0.970	25.243	0.104	0.104	0.000	0.000	0.000	0.000
219	A	935	PHE	0	-0.002	-0.006	24.485	0.008	0.008	0.000	0.000	0.000	0.000
220	A	936	GLY	0	0.013	0.024	22.565	0.006	0.006	0.000	0.000	0.000	0.000
221	A	937	GLU	-1	-0.917	-0.997	18.084	0.208	0.208	0.000	0.000	0.000	0.000
222	A	938	TYR	0	-0.041	-0.018	18.082	0.034	0.034	0.000	0.000	0.000	0.000
223	A	939	PHE	0	-0.035	0.004	20.485	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	940	THR	0	-0.054	-0.051	18.029	0.022	0.022	0.000	0.000	0.000	0.000
225	A	941	GLY	0	-0.014	-0.036	19.064	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	942	VAL	0	0.024	0.031	21.526	0.006	0.006	0.000	0.000	0.000	0.000
227	A	943	VAL	0	-0.042	-0.013	24.354	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	944	GLN	0	0.018	-0.016	27.300	0.008	0.008	0.000	0.000	0.000	0.000
229	A	945	GLY	0	-0.037	-0.038	30.266	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	946	ASP	-1	-0.835	-0.916	33.307	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	947	THR	0	0.029	0.026	36.643	0.001	0.001	0.000	0.000	0.000	0.000
232	A	948	ILE	0	0.053	-0.008	36.455	0.000	0.000	0.000	0.000	0.000	0.000
233	A	949	GLU	-1	-0.873	-0.933	36.348	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	950	GLU	-1	-0.840	-0.907	32.514	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	951	ILE	0	-0.018	-0.022	31.901	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	952	TYR	0	-0.003	-0.041	31.567	0.000	0.000	0.000	0.000	0.000	0.000
237	A	953	SER	0	-0.048	-0.033	32.097	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	954	LYS	1	0.852	0.925	27.981	0.017	0.017	0.000	0.000	0.000	0.000
239	A	955	VAL	0	0.028	0.022	27.255	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	956	LYS	1	0.939	0.987	27.576	0.018	0.018	0.000	0.000	0.000	0.000
241	A	957	SER	0	-0.014	0.003	25.996	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	958	MET	0	0.006	0.030	22.262	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	959	ILE	0	0.030	0.005	23.029	0.000	0.000	0.000	0.000	0.000	0.000
244	A	960	TRP	0	-0.021	0.012	22.912	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	961	SER	0	-0.006	-0.009	20.513	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	962	GLN	0	-0.045	-0.005	19.027	0.001	0.001	0.000	0.000	0.000	0.000
247	A	963	SER	0	-0.040	-0.046	20.050	0.021	0.021	0.000	0.000	0.000	0.000
248	A	964	GLY	0	-0.024	-0.033	19.403	0.006	0.006	0.000	0.000	0.000	0.000
249	A	965	PRO	0	0.089	0.046	19.730	0.002	0.002	0.000	0.000	0.000	0.000
250	A	966	THR	0	-0.067	0.006	14.112	0.001	0.001	0.000	0.000	0.000	0.000
251	A	967	ILE	0	-0.022	0.006	15.380	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	968	TRP	0	-0.009	-0.011	8.014	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	969	VAL	0	-0.019	-0.007	11.656	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	970	PRO	0	0.067	0.028	10.953	0.097	0.097	0.000	0.000	0.000	0.000
255	A	971	SER	0	-0.077	-0.036	6.845	0.062	0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:602:SER)