FMO DATABASE

FMODB ID: YZGL2

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	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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3388798.105193
FMO2-HF: Nuclear repulsion	3284736.238271
FMO2-HF: Total energy	-104061.866922
FMO2-MP2: Total energy	-104365.373391

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.
6.187	0.52	0.343	6.04	-0.716	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 : 0.013 / q_NPA : -0.002

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	-0.035	0.002	2.929	2.626	-3.041	0.343	6.040	-0.716	0.003
4	A	605	VAL	0	-0.003	-0.005	6.475	0.976	0.976	0.000	0.000	0.000	0.000
5	A	606	ARG	1	0.885	0.947	9.129	-0.582	-0.582	0.000	0.000	0.000	0.000
6	A	607	ALA	0	0.007	0.006	12.731	0.078	0.078	0.000	0.000	0.000	0.000
7	A	608	LEU	0	-0.015	-0.004	15.150	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	609	PHE	0	-0.044	-0.024	16.216	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	610	ASP	-1	-0.820	-0.916	19.425	0.039	0.039	0.000	0.000	0.000	0.000
10	A	611	TYR	0	-0.065	-0.042	18.485	0.016	0.016	0.000	0.000	0.000	0.000
11	A	612	ASP	-1	-0.819	-0.930	21.140	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	613	PRO	0	-0.073	-0.015	21.077	0.005	0.005	0.000	0.000	0.000	0.000
13	A	623	GLY	0	-0.020	-0.020	18.856	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	624	LEU	0	-0.042	-0.018	14.303	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	625	PRO	0	0.028	0.008	18.186	0.027	0.027	0.000	0.000	0.000	0.000
16	A	626	PHE	0	-0.082	-0.039	16.068	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	627	LYS	1	0.837	0.921	19.039	0.008	0.008	0.000	0.000	0.000	0.000
18	A	628	HIS	0	0.016	0.027	18.825	0.011	0.011	0.000	0.000	0.000	0.000
19	A	629	GLY	0	0.024	0.004	17.930	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	630	ASP	-1	-0.763	-0.856	16.119	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	631	ILE	0	-0.017	-0.006	10.580	0.074	0.074	0.000	0.000	0.000	0.000
22	A	632	LEU	0	0.002	-0.004	10.688	-0.151	-0.151	0.000	0.000	0.000	0.000
23	A	633	HIS	0	0.018	0.002	4.939	1.375	1.375	0.000	0.000	0.000	0.000
24	A	634	VAL	0	0.019	0.008	5.620	0.036	0.036	0.000	0.000	0.000	0.000
25	A	635	THR	0	-0.041	-0.049	5.207	-0.581	-0.581	0.000	0.000	0.000	0.000
26	A	636	ASN	0	-0.011	-0.007	7.505	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	637	ALA	0	0.027	0.005	7.028	0.138	0.138	0.000	0.000	0.000	0.000
28	A	638	SER	0	-0.024	-0.013	8.744	0.052	0.052	0.000	0.000	0.000	0.000
29	A	639	ASP	-1	-0.821	-0.888	11.338	0.020	0.020	0.000	0.000	0.000	0.000
30	A	640	ASP	-1	-0.764	-0.859	13.392	0.176	0.176	0.000	0.000	0.000	0.000
31	A	641	GLU	-1	-0.836	-0.855	15.348	0.147	0.147	0.000	0.000	0.000	0.000
32	A	642	TRP	0	-0.029	-0.024	15.252	0.024	0.024	0.000	0.000	0.000	0.000
33	A	643	TRP	0	0.044	0.018	9.952	0.078	0.078	0.000	0.000	0.000	0.000
34	A	644	GLN	0	0.028	0.038	10.636	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	645	ALA	0	-0.002	-0.015	9.732	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	646	ARG	1	0.924	0.956	9.600	1.205	1.205	0.000	0.000	0.000	0.000
37	A	647	ARG	1	0.840	0.911	11.676	0.201	0.201	0.000	0.000	0.000	0.000
38	A	648	VAL	0	-0.048	-0.012	10.581	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	649	LEU	0	0.009	0.010	13.599	0.090	0.090	0.000	0.000	0.000	0.000
40	A	658	GLY	0	0.051	0.032	14.987	0.002	0.002	0.000	0.000	0.000	0.000
41	A	659	ILE	0	-0.051	-0.031	14.450	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	660	VAL	0	0.023	0.012	12.477	0.016	0.016	0.000	0.000	0.000	0.000
43	A	661	PRO	0	0.009	0.012	14.765	0.001	0.001	0.000	0.000	0.000	0.000
44	A	662	SER	0	0.016	0.000	12.904	0.049	0.049	0.000	0.000	0.000	0.000
45	A	663	LYS	1	0.917	0.935	12.323	-0.548	-0.548	0.000	0.000	0.000	0.000
46	A	664	ARG	1	0.822	0.881	14.101	-0.241	-0.241	0.000	0.000	0.000	0.000
47	A	665	ARG	1	0.877	0.952	16.609	-0.079	-0.079	0.000	0.000	0.000	0.000
48	A	666	TRP	0	0.041	0.007	17.434	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	667	GLU	-1	-0.779	-0.876	16.878	0.384	0.384	0.000	0.000	0.000	0.000
50	A	668	ARG	1	0.793	0.876	19.976	-0.129	-0.129	0.000	0.000	0.000	0.000
51	A	669	LYS	1	0.940	0.975	22.148	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	670	MET	0	-0.034	-0.017	21.914	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	671	ARG	1	0.930	0.976	20.003	-0.221	-0.221	0.000	0.000	0.000	0.000
54	A	672	ALA	0	-0.059	-0.003	25.763	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	771	VAL	0	0.007	0.001	20.282	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	772	LEU	0	0.002	0.011	19.231	0.038	0.038	0.000	0.000	0.000	0.000
57	A	773	SER	0	-0.057	-0.068	15.971	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	774	TYR	0	-0.018	-0.040	11.531	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	775	GLU	-1	-0.819	-0.898	11.920	0.565	0.565	0.000	0.000	0.000	0.000
60	A	776	ALA	0	-0.014	0.004	6.711	0.012	0.012	0.000	0.000	0.000	0.000
61	A	777	VAL	0	-0.006	0.005	7.669	-0.329	-0.329	0.000	0.000	0.000	0.000
62	A	778	GLN	0	0.012	0.004	6.656	0.570	0.570	0.000	0.000	0.000	0.000
63	A	779	ARG	1	0.902	0.950	8.045	0.355	0.355	0.000	0.000	0.000	0.000
64	A	780	LEU	0	0.023	0.018	10.612	0.049	0.049	0.000	0.000	0.000	0.000
65	A	781	SER	0	0.002	-0.001	13.612	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	782	ILE	0	-0.031	-0.012	16.817	0.034	0.034	0.000	0.000	0.000	0.000
67	A	783	ASN	0	-0.028	-0.024	19.647	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	784	TYR	0	0.026	0.013	20.720	0.004	0.004	0.000	0.000	0.000	0.000
69	A	785	THR	0	-0.003	0.006	23.817	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	786	ARG	1	0.807	0.886	18.094	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	787	PRO	0	0.031	0.019	24.271	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	788	VAL	0	-0.039	-0.013	25.255	0.003	0.003	0.000	0.000	0.000	0.000
73	A	789	ILE	0	0.021	0.014	26.043	0.000	0.000	0.000	0.000	0.000	0.000
74	A	790	ILE	0	0.026	0.021	27.100	0.003	0.003	0.000	0.000	0.000	0.000
75	A	791	LEU	0	0.002	-0.004	27.023	0.003	0.003	0.000	0.000	0.000	0.000
76	A	792	GLY	0	0.047	0.028	30.300	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	793	PRO	0	-0.030	-0.025	32.280	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	794	LEU	0	0.015	-0.002	34.609	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	795	LYS	1	0.817	0.889	33.172	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	796	ASP	-1	-0.846	-0.909	34.614	0.035	0.035	0.000	0.000	0.000	0.000
81	A	797	ARG	1	0.954	0.993	37.945	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	798	ILE	0	0.026	0.008	32.659	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	799	ASN	0	-0.019	-0.019	33.172	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	800	ASP	-1	-0.888	-0.940	35.565	0.016	0.016	0.000	0.000	0.000	0.000
85	A	801	ASP	-1	-0.897	-0.937	37.106	0.001	0.001	0.000	0.000	0.000	0.000
86	A	802	LEU	0	-0.056	-0.033	31.606	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	803	ILE	0	-0.032	-0.015	35.820	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	804	SER	0	-0.057	-0.051	37.603	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	805	GLU	-1	-0.781	-0.848	38.213	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	806	TYR	0	-0.149	-0.101	35.243	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	807	PRO	0	0.109	0.074	36.508	0.001	0.001	0.000	0.000	0.000	0.000
92	A	808	ASP	-1	-0.882	-0.946	37.595	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	809	LYS	1	0.857	0.923	32.439	0.027	0.027	0.000	0.000	0.000	0.000
94	A	810	PHE	0	-0.024	-0.009	29.991	0.002	0.002	0.000	0.000	0.000	0.000
95	A	811	GLY	0	0.033	0.021	33.559	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	812	SER	0	0.033	0.017	34.348	0.002	0.002	0.000	0.000	0.000	0.000
97	A	813	CYS	0	-0.059	-0.028	33.763	0.000	0.000	0.000	0.000	0.000	0.000
98	A	814	VAL	0	0.005	0.020	36.560	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	815	PRO	0	-0.028	0.002	38.715	0.003	0.003	0.000	0.000	0.000	0.000
100	A	816	HIS	0	0.069	0.023	38.196	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	817	THR	0	-0.003	-0.010	41.475	0.001	0.001	0.000	0.000	0.000	0.000
102	A	818	THR	0	0.024	0.009	44.359	0.000	0.000	0.000	0.000	0.000	0.000
103	A	819	ARG	1	0.711	0.863	46.949	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	820	PRO	0	0.034	0.007	49.560	0.000	0.000	0.000	0.000	0.000	0.000
105	A	821	LYS	1	0.860	0.934	51.222	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	822	ARG	1	0.891	0.931	51.284	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	823	GLU	-1	-0.885	-0.941	54.888	0.018	0.018	0.000	0.000	0.000	0.000
108	A	824	TYR	0	-0.049	-0.033	55.956	0.000	0.000	0.000	0.000	0.000	0.000
109	A	825	GLU	-1	-0.771	-0.837	50.832	0.026	0.026	0.000	0.000	0.000	0.000
110	A	826	VAL	0	-0.019	-0.016	48.864	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	827	ASP	-1	-0.824	-0.917	46.494	0.032	0.032	0.000	0.000	0.000	0.000
112	A	828	GLY	0	0.031	0.013	43.849	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	829	ARG	1	0.805	0.906	43.819	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	830	ASP	-1	-0.828	-0.913	44.545	0.022	0.022	0.000	0.000	0.000	0.000
115	A	831	TYR	0	0.012	-0.017	43.486	0.001	0.001	0.000	0.000	0.000	0.000
116	A	832	HIS	0	-0.018	0.016	39.633	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	833	PHE	0	-0.016	-0.030	43.849	0.002	0.002	0.000	0.000	0.000	0.000
118	A	834	VAL	0	-0.010	-0.001	42.896	0.000	0.000	0.000	0.000	0.000	0.000
119	A	835	SER	0	-0.011	-0.009	46.264	0.000	0.000	0.000	0.000	0.000	0.000
120	A	836	SER	0	0.031	0.009	47.828	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	837	ARG	1	0.878	0.904	44.629	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	838	GLU	-1	-0.833	-0.900	45.087	0.055	0.055	0.000	0.000	0.000	0.000
123	A	839	GLN	0	-0.035	-0.025	41.684	0.001	0.001	0.000	0.000	0.000	0.000
124	A	840	MET	0	0.014	0.017	39.810	0.002	0.002	0.000	0.000	0.000	0.000
125	A	841	GLU	-1	-0.833	-0.904	40.240	0.069	0.069	0.000	0.000	0.000	0.000
126	A	842	ARG	1	0.850	0.918	39.605	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	843	ASP	-1	-0.829	-0.911	37.781	0.067	0.067	0.000	0.000	0.000	0.000
128	A	844	ILE	0	-0.045	-0.026	35.768	0.006	0.006	0.000	0.000	0.000	0.000
129	A	845	GLN	0	-0.041	-0.019	34.666	0.007	0.007	0.000	0.000	0.000	0.000
130	A	846	ASN	0	-0.092	-0.049	34.159	0.009	0.009	0.000	0.000	0.000	0.000
131	A	847	HIS	0	-0.023	-0.005	29.693	0.007	0.007	0.000	0.000	0.000	0.000
132	A	848	LEU	0	0.029	0.028	30.930	0.003	0.003	0.000	0.000	0.000	0.000
133	A	849	PHE	0	-0.021	-0.016	33.158	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	850	ILE	0	-0.038	-0.021	28.603	0.008	0.008	0.000	0.000	0.000	0.000
135	A	851	GLU	-1	-0.822	-0.896	30.625	0.090	0.090	0.000	0.000	0.000	0.000
136	A	852	ALA	0	0.013	0.000	33.393	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	853	GLY	0	0.008	0.017	36.978	0.003	0.003	0.000	0.000	0.000	0.000
138	A	854	GLN	0	0.007	0.009	39.894	0.000	0.000	0.000	0.000	0.000	0.000
139	A	855	TYR	0	-0.021	-0.010	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	856	ASN	0	0.003	-0.006	46.511	0.000	0.000	0.000	0.000	0.000	0.000
141	A	857	ASP	-1	-0.866	-0.942	48.542	0.040	0.040	0.000	0.000	0.000	0.000
142	A	858	ASN	0	-0.065	-0.019	47.506	0.001	0.001	0.000	0.000	0.000	0.000
143	A	859	LEU	0	0.019	0.005	41.693	0.001	0.001	0.000	0.000	0.000	0.000
144	A	860	TYR	0	0.005	-0.003	41.616	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	861	GLY	0	0.045	0.021	37.708	0.005	0.005	0.000	0.000	0.000	0.000
146	A	862	THR	0	0.011	0.017	33.268	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	863	SER	0	0.012	0.011	33.774	0.007	0.007	0.000	0.000	0.000	0.000
148	A	864	VAL	0	0.035	-0.008	28.342	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	865	ALA	0	-0.016	-0.003	30.847	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	866	SER	0	0.075	0.035	33.004	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	867	VAL	0	0.027	-0.012	28.535	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	868	ARG	1	0.900	0.961	26.773	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	869	GLU	-1	-0.877	-0.935	29.908	0.035	0.035	0.000	0.000	0.000	0.000
154	A	870	VAL	0	-0.093	-0.049	31.769	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	871	ALA	0	0.011	-0.001	26.875	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	872	GLU	-1	-0.910	-0.975	28.077	0.042	0.042	0.000	0.000	0.000	0.000
157	A	873	LYS	1	0.901	0.975	29.767	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	874	GLY	0	-0.011	0.009	29.698	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	875	LYS	1	0.819	0.912	30.764	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	876	HIS	1	0.844	0.920	25.325	0.006	0.006	0.000	0.000	0.000	0.000
161	A	877	CYS	0	0.003	0.005	29.307	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	878	ILE	0	0.019	0.025	29.995	0.006	0.006	0.000	0.000	0.000	0.000
163	A	879	LEU	0	-0.041	-0.035	28.748	0.001	0.001	0.000	0.000	0.000	0.000
164	A	880	ASP	-1	-0.855	-0.904	32.018	0.048	0.048	0.000	0.000	0.000	0.000
165	A	881	VAL	0	-0.029	-0.012	29.941	0.001	0.001	0.000	0.000	0.000	0.000
166	A	882	SER	0	-0.046	-0.057	31.597	0.002	0.002	0.000	0.000	0.000	0.000
167	A	883	GLY	0	0.049	0.007	27.606	0.004	0.004	0.000	0.000	0.000	0.000
168	A	884	ASN	0	0.014	0.003	26.432	0.022	0.022	0.000	0.000	0.000	0.000
169	A	885	ALA	0	0.018	0.014	27.201	0.010	0.010	0.000	0.000	0.000	0.000
170	A	886	ILE	0	-0.024	-0.005	21.771	0.003	0.003	0.000	0.000	0.000	0.000
171	A	887	LYS	1	0.923	0.966	18.712	-0.299	-0.299	0.000	0.000	0.000	0.000
172	A	888	ARG	1	0.916	0.952	22.915	-0.140	-0.140	0.000	0.000	0.000	0.000
173	A	889	LEU	0	0.054	0.026	24.170	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	890	GLN	0	-0.008	0.003	17.986	0.017	0.017	0.000	0.000	0.000	0.000
175	A	891	VAL	0	-0.036	-0.010	20.253	0.009	0.009	0.000	0.000	0.000	0.000
176	A	892	ALA	0	-0.021	0.001	22.140	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	893	GLN	0	-0.008	-0.001	17.918	0.000	0.000	0.000	0.000	0.000	0.000
178	A	894	LEU	0	-0.009	0.017	21.284	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	895	TYR	0	0.029	-0.014	16.687	0.014	0.014	0.000	0.000	0.000	0.000
180	A	896	PRO	0	0.026	0.024	20.594	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	897	VAL	0	-0.039	-0.012	21.137	0.015	0.015	0.000	0.000	0.000	0.000
182	A	898	ALA	0	0.026	0.014	22.075	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	899	VAL	0	0.032	0.014	23.059	0.009	0.009	0.000	0.000	0.000	0.000
184	A	900	PHE	0	0.001	0.005	25.168	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	901	ILE	0	0.027	0.000	27.086	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	902	LYS	1	0.804	0.879	26.481	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	903	PRO	0	-0.036	-0.006	30.353	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	904	LYS	1	0.901	0.926	32.278	0.010	0.010	0.000	0.000	0.000	0.000
189	A	905	SER	0	0.004	-0.006	34.188	0.002	0.002	0.000	0.000	0.000	0.000
190	A	906	VAL	0	0.038	0.001	37.360	0.000	0.000	0.000	0.000	0.000	0.000
191	A	907	ASP	-1	-0.896	-0.947	40.489	0.006	0.006	0.000	0.000	0.000	0.000
192	A	908	SER	0	0.027	0.031	37.464	0.000	0.000	0.000	0.000	0.000	0.000
193	A	909	VAL	0	-0.027	-0.033	37.851	0.000	0.000	0.000	0.000	0.000	0.000
194	A	910	MET	0	-0.030	-0.016	40.056	0.000	0.000	0.000	0.000	0.000	0.000
195	A	911	GLU	-1	-0.912	-0.939	41.635	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	912	MET	0	-0.080	-0.032	36.264	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	913	ASN	0	-0.020	-0.035	41.816	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	914	ARG	1	0.981	1.000	43.839	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	915	ARG	1	0.924	0.965	46.743	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	916	MET	0	-0.053	-0.005	41.970	0.001	0.001	0.000	0.000	0.000	0.000
201	A	917	THR	0	0.085	0.040	47.279	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	918	GLU	-1	-0.810	-0.929	45.185	0.025	0.025	0.000	0.000	0.000	0.000
203	A	919	GLU	-1	-0.853	-0.922	46.693	0.028	0.028	0.000	0.000	0.000	0.000
204	A	920	GLN	0	-0.030	-0.011	45.102	0.005	0.005	0.000	0.000	0.000	0.000
205	A	921	ALA	0	0.062	0.035	42.435	0.003	0.003	0.000	0.000	0.000	0.000
206	A	922	LYS	1	0.900	0.941	40.940	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	923	LYS	1	0.819	0.897	40.341	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	924	THR	0	-0.026	-0.017	38.175	0.005	0.005	0.000	0.000	0.000	0.000
209	A	925	TYR	0	-0.017	-0.009	34.248	0.005	0.005	0.000	0.000	0.000	0.000
210	A	926	GLU	-1	-0.823	-0.912	35.460	0.050	0.050	0.000	0.000	0.000	0.000
211	A	927	ARG	1	0.937	0.969	35.252	-0.054	-0.054	0.000	0.000	0.000	0.000
212	A	928	ALA	0	-0.001	0.003	32.682	0.007	0.007	0.000	0.000	0.000	0.000
213	A	929	ILE	0	0.018	0.012	30.946	0.008	0.008	0.000	0.000	0.000	0.000
214	A	930	LYS	1	0.897	0.962	30.074	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	931	MET	0	0.016	0.016	29.262	0.006	0.006	0.000	0.000	0.000	0.000
216	A	932	GLU	-1	-0.805	-0.896	25.397	0.094	0.094	0.000	0.000	0.000	0.000
217	A	933	GLN	0	-0.035	-0.036	25.236	0.011	0.011	0.000	0.000	0.000	0.000
218	A	934	GLU	-1	-0.942	-0.966	25.243	0.129	0.129	0.000	0.000	0.000	0.000
219	A	935	PHE	0	-0.016	-0.010	24.493	0.011	0.011	0.000	0.000	0.000	0.000
220	A	936	GLY	0	0.009	0.020	22.565	0.007	0.007	0.000	0.000	0.000	0.000
221	A	937	GLU	-1	-0.867	-0.968	17.949	0.261	0.261	0.000	0.000	0.000	0.000
222	A	938	TYR	0	-0.103	-0.052	18.082	0.039	0.039	0.000	0.000	0.000	0.000
223	A	939	PHE	0	-0.033	0.008	20.485	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	940	THR	0	-0.045	-0.044	18.105	0.027	0.027	0.000	0.000	0.000	0.000
225	A	941	GLY	0	0.006	-0.014	19.106	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	942	VAL	0	0.011	0.018	21.526	0.008	0.008	0.000	0.000	0.000	0.000
227	A	943	VAL	0	-0.030	-0.010	24.354	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	944	GLN	0	0.028	-0.001	27.045	0.006	0.006	0.000	0.000	0.000	0.000
229	A	945	GLY	0	-0.015	-0.017	30.266	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	946	ASP	-1	-0.805	-0.889	33.301	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	947	THR	0	0.025	0.022	36.649	0.000	0.000	0.000	0.000	0.000	0.000
232	A	948	ILE	0	0.040	0.004	36.455	0.001	0.001	0.000	0.000	0.000	0.000
233	A	949	GLU	-1	-0.856	-0.930	36.381	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	950	GLU	-1	-0.807	-0.873	32.604	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	951	ILE	0	-0.007	-0.014	31.891	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	952	TYR	0	0.021	-0.017	31.621	0.000	0.000	0.000	0.000	0.000	0.000
237	A	953	SER	0	-0.033	-0.032	32.154	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	954	LYS	1	0.804	0.882	28.025	0.018	0.018	0.000	0.000	0.000	0.000
239	A	955	VAL	0	0.021	0.016	27.312	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	956	LYS	1	0.856	0.948	27.632	0.020	0.020	0.000	0.000	0.000	0.000
241	A	957	SER	0	-0.002	0.009	26.281	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	958	MET	0	-0.010	0.027	22.383	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	959	ILE	0	0.027	0.005	23.084	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	960	TRP	0	-0.020	0.012	23.477	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	961	SER	0	-0.011	-0.016	20.612	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	962	GLN	0	-0.072	-0.031	18.861	0.002	0.002	0.000	0.000	0.000	0.000
247	A	963	SER	0	-0.034	-0.043	20.100	0.025	0.025	0.000	0.000	0.000	0.000
248	A	964	GLY	0	-0.025	-0.030	19.448	0.006	0.006	0.000	0.000	0.000	0.000
249	A	965	PRO	0	0.090	0.026	20.099	0.001	0.001	0.000	0.000	0.000	0.000
250	A	966	THR	0	-0.071	0.016	14.244	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	967	ILE	0	-0.022	0.006	15.424	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	968	TRP	0	-0.002	-0.008	7.947	-0.041	-0.041	0.000	0.000	0.000	0.000
253	A	969	VAL	0	-0.014	-0.005	11.699	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	970	PRO	0	0.056	0.024	10.999	0.110	0.110	0.000	0.000	0.000	0.000
255	A	971	SER	0	-0.068	-0.030	6.872	0.128	0.128	0.000	0.000	0.000	0.000

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