FMO DATABASE

FMODB ID: V5G71

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	OptAll
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	-3394350.95774
FMO2-HF: Nuclear repulsion	3290288.230256
FMO2-HF: Total energy	-104062.727484
FMO2-MP2: Total energy	-104366.124083

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.
3.246	-2.609	0.252	6.338	-0.735	0.001

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 : 0.005 / q_NPA : -0.001

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	-0.025	-0.003	2.938	2.481	-3.470	0.253	6.359	-0.661	0.001
4	A	605	VAL	0	-0.001	0.000	6.074	0.411	0.411	0.000	0.000	0.000	0.000
5	A	606	ARG	1	0.860	0.934	9.100	-0.496	-0.496	0.000	0.000	0.000	0.000
6	A	607	ALA	0	-0.005	-0.001	12.717	0.001	0.001	0.000	0.000	0.000	0.000
7	A	608	LEU	0	-0.040	-0.015	15.452	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	609	PHE	0	-0.029	-0.024	16.467	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	610	ASP	-1	-0.806	-0.911	19.954	0.102	0.102	0.000	0.000	0.000	0.000
10	A	611	TYR	0	-0.052	-0.033	19.284	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	612	ASP	-1	-0.788	-0.888	21.841	0.056	0.056	0.000	0.000	0.000	0.000
12	A	613	PRO	0	-0.086	-0.031	21.281	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	623	GLY	0	0.010	0.005	19.745	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	624	LEU	0	-0.036	-0.018	14.716	0.000	0.000	0.000	0.000	0.000	0.000
15	A	625	PRO	0	0.019	-0.006	18.607	0.013	0.013	0.000	0.000	0.000	0.000
16	A	626	PHE	0	-0.090	-0.043	16.622	0.010	0.010	0.000	0.000	0.000	0.000
17	A	627	LYS	1	0.823	0.904	19.582	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	628	HIS	0	-0.003	0.014	19.248	0.035	0.035	0.000	0.000	0.000	0.000
19	A	629	GLY	0	0.046	0.012	17.879	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	630	ASP	-1	-0.756	-0.848	16.282	0.166	0.166	0.000	0.000	0.000	0.000
21	A	631	ILE	0	-0.020	-0.007	10.377	0.051	0.051	0.000	0.000	0.000	0.000
22	A	632	LEU	0	-0.003	-0.005	10.964	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	633	HIS	0	0.028	0.016	5.077	0.722	0.818	-0.001	-0.021	-0.074	0.000
24	A	634	VAL	0	-0.017	-0.017	6.150	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	635	THR	0	-0.029	-0.043	5.821	-0.493	-0.493	0.000	0.000	0.000	0.000
26	A	636	ASN	0	-0.029	-0.020	8.120	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	637	ALA	0	0.047	0.010	7.270	0.149	0.149	0.000	0.000	0.000	0.000
28	A	638	SER	0	-0.024	-0.009	9.120	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	639	ASP	-1	-0.813	-0.885	11.528	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	640	ASP	-1	-0.756	-0.852	13.646	-0.063	-0.063	0.000	0.000	0.000	0.000
31	A	641	GLU	-1	-0.847	-0.859	15.951	0.029	0.029	0.000	0.000	0.000	0.000
32	A	642	TRP	0	-0.012	-0.021	15.776	0.036	0.036	0.000	0.000	0.000	0.000
33	A	643	TRP	0	0.032	0.020	10.357	0.023	0.023	0.000	0.000	0.000	0.000
34	A	644	GLN	0	0.030	0.043	11.313	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	645	ALA	0	0.000	-0.013	10.162	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	646	ARG	1	0.927	0.963	9.502	0.283	0.283	0.000	0.000	0.000	0.000
37	A	647	ARG	1	0.841	0.908	12.711	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	648	VAL	0	-0.044	-0.030	10.125	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	649	LEU	0	0.013	0.023	13.509	0.026	0.026	0.000	0.000	0.000	0.000
40	A	658	GLY	0	0.028	0.022	15.437	0.004	0.004	0.000	0.000	0.000	0.000
41	A	659	ILE	0	-0.045	-0.043	14.901	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	660	VAL	0	0.017	0.017	12.894	0.019	0.019	0.000	0.000	0.000	0.000
43	A	661	PRO	0	0.011	0.008	15.404	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	662	SER	0	0.013	-0.007	13.284	0.045	0.045	0.000	0.000	0.000	0.000
45	A	663	LYS	1	0.887	0.916	12.312	-0.208	-0.208	0.000	0.000	0.000	0.000
46	A	664	ARG	1	0.808	0.869	14.398	0.025	0.025	0.000	0.000	0.000	0.000
47	A	665	ARG	1	0.883	0.952	17.000	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	666	TRP	0	0.034	0.008	17.731	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	667	GLU	-1	-0.738	-0.841	16.990	0.127	0.127	0.000	0.000	0.000	0.000
50	A	668	ARG	1	0.813	0.892	20.308	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	669	LYS	1	0.946	0.982	22.521	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	670	MET	0	-0.053	-0.024	21.920	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	671	ARG	1	0.880	0.939	19.744	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	672	ALA	0	-0.058	-0.011	25.946	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	771	VAL	0	0.017	0.004	20.553	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	772	LEU	0	-0.002	0.009	19.532	0.016	0.016	0.000	0.000	0.000	0.000
57	A	773	SER	0	-0.036	-0.062	16.287	0.000	0.000	0.000	0.000	0.000	0.000
58	A	774	TYR	0	-0.016	-0.034	11.713	0.009	0.009	0.000	0.000	0.000	0.000
59	A	775	GLU	-1	-0.793	-0.869	11.691	0.374	0.374	0.000	0.000	0.000	0.000
60	A	776	ALA	0	0.007	0.007	6.859	0.116	0.116	0.000	0.000	0.000	0.000
61	A	777	VAL	0	-0.026	-0.003	7.486	-0.300	-0.300	0.000	0.000	0.000	0.000
62	A	778	GLN	0	0.026	0.015	6.294	0.538	0.538	0.000	0.000	0.000	0.000
63	A	779	ARG	1	0.847	0.907	7.554	-0.329	-0.329	0.000	0.000	0.000	0.000
64	A	780	LEU	0	0.040	0.021	10.076	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	781	SER	0	-0.010	-0.007	13.204	0.015	0.015	0.000	0.000	0.000	0.000
66	A	782	ILE	0	-0.033	0.002	16.344	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	783	ASN	0	-0.025	-0.026	19.168	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	784	TYR	0	0.010	-0.007	20.619	0.000	0.000	0.000	0.000	0.000	0.000
69	A	785	THR	0	-0.022	-0.008	23.497	0.007	0.007	0.000	0.000	0.000	0.000
70	A	786	ARG	1	0.801	0.889	17.482	-0.155	-0.155	0.000	0.000	0.000	0.000
71	A	787	PRO	0	0.040	0.025	23.842	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	788	VAL	0	-0.034	-0.016	24.896	0.010	0.010	0.000	0.000	0.000	0.000
73	A	789	ILE	0	0.018	0.022	25.786	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	790	ILE	0	0.011	0.013	26.681	0.008	0.008	0.000	0.000	0.000	0.000
75	A	791	LEU	0	0.001	-0.003	26.613	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	792	GLY	0	0.052	0.031	29.966	0.002	0.002	0.000	0.000	0.000	0.000
77	A	793	PRO	0	-0.035	-0.039	31.995	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	794	LEU	0	0.007	-0.004	34.203	0.002	0.002	0.000	0.000	0.000	0.000
79	A	795	LYS	1	0.783	0.874	32.684	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	796	ASP	-1	-0.837	-0.901	34.061	0.044	0.044	0.000	0.000	0.000	0.000
81	A	797	ARG	1	0.952	0.991	37.304	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	798	ILE	0	0.028	0.016	32.025	0.000	0.000	0.000	0.000	0.000	0.000
83	A	799	ASN	0	-0.040	-0.029	32.611	0.004	0.004	0.000	0.000	0.000	0.000
84	A	800	ASP	-1	-0.879	-0.940	35.000	0.036	0.036	0.000	0.000	0.000	0.000
85	A	801	ASP	-1	-0.912	-0.951	36.527	0.038	0.038	0.000	0.000	0.000	0.000
86	A	802	LEU	0	-0.052	-0.026	30.893	0.000	0.000	0.000	0.000	0.000	0.000
87	A	803	ILE	0	-0.043	-0.021	35.053	0.000	0.000	0.000	0.000	0.000	0.000
88	A	804	SER	0	-0.054	-0.040	37.042	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	805	GLU	-1	-0.756	-0.841	37.046	0.039	0.039	0.000	0.000	0.000	0.000
90	A	806	TYR	0	-0.132	-0.093	34.672	0.000	0.000	0.000	0.000	0.000	0.000
91	A	807	PRO	0	0.123	0.068	35.751	0.003	0.003	0.000	0.000	0.000	0.000
92	A	808	ASP	-1	-0.868	-0.920	36.630	0.035	0.035	0.000	0.000	0.000	0.000
93	A	809	LYS	1	0.851	0.925	31.582	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	810	PHE	0	-0.022	-0.006	29.327	0.005	0.005	0.000	0.000	0.000	0.000
95	A	811	GLY	0	0.045	0.021	33.193	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	812	SER	0	0.021	0.015	33.905	0.003	0.003	0.000	0.000	0.000	0.000
97	A	813	CYS	0	-0.027	-0.009	33.293	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	814	VAL	0	0.021	0.033	36.056	0.000	0.000	0.000	0.000	0.000	0.000
99	A	815	PRO	0	-0.023	0.006	38.589	0.000	0.000	0.000	0.000	0.000	0.000
100	A	816	HIS	0	0.067	0.022	37.936	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	817	THR	0	-0.030	-0.038	41.079	0.000	0.000	0.000	0.000	0.000	0.000
102	A	818	THR	0	0.020	0.012	44.030	0.000	0.000	0.000	0.000	0.000	0.000
103	A	819	ARG	1	0.715	0.869	46.898	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	820	PRO	0	0.022	-0.006	49.661	0.000	0.000	0.000	0.000	0.000	0.000
105	A	821	LYS	1	0.838	0.929	51.094	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	822	ARG	1	0.893	0.924	50.603	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	823	GLU	-1	-0.887	-0.938	54.649	0.014	0.014	0.000	0.000	0.000	0.000
108	A	824	TYR	0	-0.001	-0.016	55.500	0.000	0.000	0.000	0.000	0.000	0.000
109	A	825	GLU	-1	-0.763	-0.826	50.416	0.020	0.020	0.000	0.000	0.000	0.000
110	A	826	VAL	0	-0.043	-0.028	48.600	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	827	ASP	-1	-0.809	-0.914	45.688	0.022	0.022	0.000	0.000	0.000	0.000
112	A	828	GLY	0	0.041	0.028	43.123	0.000	0.000	0.000	0.000	0.000	0.000
113	A	829	ARG	1	0.788	0.889	43.446	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	830	ASP	-1	-0.816	-0.895	44.303	0.023	0.023	0.000	0.000	0.000	0.000
115	A	831	TYR	0	-0.008	-0.021	43.328	0.001	0.001	0.000	0.000	0.000	0.000
116	A	832	HIS	0	-0.012	0.005	39.475	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	833	PHE	0	-0.015	-0.029	43.695	0.000	0.000	0.000	0.000	0.000	0.000
118	A	834	VAL	0	0.008	0.004	42.349	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	835	SER	0	-0.012	-0.011	45.720	0.000	0.000	0.000	0.000	0.000	0.000
120	A	836	SER	0	0.028	0.006	47.568	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	837	ARG	1	0.855	0.894	44.098	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	838	GLU	-1	-0.827	-0.897	44.931	0.014	0.014	0.000	0.000	0.000	0.000
123	A	839	GLN	0	-0.012	-0.011	41.654	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	840	MET	0	0.002	0.009	39.661	0.000	0.000	0.000	0.000	0.000	0.000
125	A	841	GLU	-1	-0.824	-0.895	40.098	0.022	0.022	0.000	0.000	0.000	0.000
126	A	842	ARG	1	0.835	0.919	39.366	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	843	ASP	-1	-0.819	-0.908	37.686	0.021	0.021	0.000	0.000	0.000	0.000
128	A	844	ILE	0	-0.055	-0.028	35.503	0.002	0.002	0.000	0.000	0.000	0.000
129	A	845	GLN	0	-0.047	-0.023	34.510	0.001	0.001	0.000	0.000	0.000	0.000
130	A	846	ASN	0	-0.095	-0.053	34.112	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	847	HIS	0	-0.002	0.007	29.751	0.004	0.004	0.000	0.000	0.000	0.000
132	A	848	LEU	0	0.009	0.017	30.927	0.003	0.003	0.000	0.000	0.000	0.000
133	A	849	PHE	0	-0.006	-0.008	32.629	0.001	0.001	0.000	0.000	0.000	0.000
134	A	850	ILE	0	-0.040	-0.019	28.460	0.001	0.001	0.000	0.000	0.000	0.000
135	A	851	GLU	-1	-0.794	-0.872	30.295	0.055	0.055	0.000	0.000	0.000	0.000
136	A	852	ALA	0	0.002	-0.007	33.087	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	853	GLY	0	0.007	0.013	36.829	0.001	0.001	0.000	0.000	0.000	0.000
138	A	854	GLN	0	-0.022	-0.007	39.894	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	855	TYR	0	0.000	-0.001	43.704	0.000	0.000	0.000	0.000	0.000	0.000
140	A	856	ASN	0	0.014	-0.005	46.621	0.000	0.000	0.000	0.000	0.000	0.000
141	A	857	ASP	-1	-0.837	-0.914	48.174	0.018	0.018	0.000	0.000	0.000	0.000
142	A	858	ASN	0	-0.055	-0.015	47.577	0.000	0.000	0.000	0.000	0.000	0.000
143	A	859	LEU	0	0.027	0.011	41.603	0.001	0.001	0.000	0.000	0.000	0.000
144	A	860	TYR	0	-0.028	-0.019	41.401	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	861	GLY	0	0.047	0.023	37.458	0.001	0.001	0.000	0.000	0.000	0.000
146	A	862	THR	0	-0.003	0.009	32.814	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	863	SER	0	0.028	0.018	33.424	0.002	0.002	0.000	0.000	0.000	0.000
148	A	864	VAL	0	0.005	-0.025	28.233	0.003	0.003	0.000	0.000	0.000	0.000
149	A	865	ALA	0	-0.029	-0.001	30.325	0.002	0.002	0.000	0.000	0.000	0.000
150	A	866	SER	0	0.093	0.035	32.514	0.001	0.001	0.000	0.000	0.000	0.000
151	A	867	VAL	0	0.016	-0.008	27.879	0.001	0.001	0.000	0.000	0.000	0.000
152	A	868	ARG	1	0.903	0.974	26.043	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	869	GLU	-1	-0.848	-0.933	29.548	0.034	0.034	0.000	0.000	0.000	0.000
154	A	870	VAL	0	-0.083	-0.021	31.499	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	871	ALA	0	0.033	0.020	26.448	0.001	0.001	0.000	0.000	0.000	0.000
156	A	872	GLU	-1	-0.899	-0.980	27.199	0.046	0.046	0.000	0.000	0.000	0.000
157	A	873	LYS	1	0.832	0.915	28.996	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	874	GLY	0	-0.020	0.004	29.363	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	875	LYS	1	0.803	0.889	30.413	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	876	HIS	1	0.834	0.907	24.623	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	877	CYS	0	-0.006	0.005	29.148	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	878	ILE	0	0.026	0.022	29.520	0.005	0.005	0.000	0.000	0.000	0.000
163	A	879	LEU	0	-0.055	-0.036	28.139	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	880	ASP	-1	-0.795	-0.883	31.209	0.051	0.051	0.000	0.000	0.000	0.000
165	A	881	VAL	0	-0.029	-0.009	29.727	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	882	SER	0	-0.041	-0.063	31.181	0.004	0.004	0.000	0.000	0.000	0.000
167	A	883	GLY	0	0.035	0.002	27.020	0.003	0.003	0.000	0.000	0.000	0.000
168	A	884	ASN	0	-0.013	-0.016	25.995	0.008	0.008	0.000	0.000	0.000	0.000
169	A	885	ALA	0	0.039	0.030	26.772	0.002	0.002	0.000	0.000	0.000	0.000
170	A	886	ILE	0	-0.011	0.002	21.509	0.000	0.000	0.000	0.000	0.000	0.000
171	A	887	LYS	1	0.898	0.956	18.809	-0.123	-0.123	0.000	0.000	0.000	0.000
172	A	888	ARG	1	0.874	0.934	23.078	-0.055	-0.055	0.000	0.000	0.000	0.000
173	A	889	LEU	0	0.046	0.020	23.817	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	890	GLN	0	0.002	0.008	17.636	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	891	VAL	0	-0.019	0.000	20.328	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	892	ALA	0	-0.023	-0.003	22.311	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	893	GLN	0	0.025	0.020	17.679	0.009	0.009	0.000	0.000	0.000	0.000
178	A	894	LEU	0	-0.019	0.012	21.276	0.000	0.000	0.000	0.000	0.000	0.000
179	A	895	TYR	0	0.032	-0.015	16.582	0.012	0.012	0.000	0.000	0.000	0.000
180	A	896	PRO	0	0.010	0.028	20.248	0.001	0.001	0.000	0.000	0.000	0.000
181	A	897	VAL	0	-0.030	-0.011	20.694	0.018	0.018	0.000	0.000	0.000	0.000
182	A	898	ALA	0	0.008	-0.003	21.732	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	899	VAL	0	0.025	0.008	22.589	0.012	0.012	0.000	0.000	0.000	0.000
184	A	900	PHE	0	0.016	0.014	24.878	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	901	ILE	0	0.019	-0.004	26.836	0.003	0.003	0.000	0.000	0.000	0.000
186	A	902	LYS	1	0.834	0.893	26.798	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	903	PRO	0	-0.037	-0.007	30.403	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	904	LYS	1	0.872	0.917	32.510	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	905	SER	0	-0.022	-0.041	34.171	0.001	0.001	0.000	0.000	0.000	0.000
190	A	906	VAL	0	0.041	0.001	37.444	0.001	0.001	0.000	0.000	0.000	0.000
191	A	907	ASP	-1	-0.791	-0.882	40.302	0.029	0.029	0.000	0.000	0.000	0.000
192	A	908	SER	0	-0.015	0.014	37.159	0.001	0.001	0.000	0.000	0.000	0.000
193	A	909	VAL	0	-0.016	-0.020	37.703	0.001	0.001	0.000	0.000	0.000	0.000
194	A	910	MET	0	-0.051	-0.026	39.921	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	911	GLU	-1	-0.912	-0.955	41.806	0.025	0.025	0.000	0.000	0.000	0.000
196	A	912	MET	0	-0.039	-0.012	35.835	0.000	0.000	0.000	0.000	0.000	0.000
197	A	913	ASN	0	-0.032	-0.029	41.352	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	914	ARG	1	0.995	1.019	43.452	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	915	ARG	1	0.912	0.947	46.585	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	916	MET	0	-0.070	-0.012	41.556	0.000	0.000	0.000	0.000	0.000	0.000
201	A	917	THR	0	0.085	0.037	46.879	0.000	0.000	0.000	0.000	0.000	0.000
202	A	918	GLU	-1	-0.808	-0.923	44.710	0.028	0.028	0.000	0.000	0.000	0.000
203	A	919	GLU	-1	-0.824	-0.902	46.617	0.022	0.022	0.000	0.000	0.000	0.000
204	A	920	GLN	0	-0.015	-0.001	45.144	0.002	0.002	0.000	0.000	0.000	0.000
205	A	921	ALA	0	0.030	0.031	42.262	0.002	0.002	0.000	0.000	0.000	0.000
206	A	922	LYS	1	0.880	0.923	40.508	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	923	LYS	1	0.803	0.877	40.419	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	924	THR	0	-0.021	-0.018	38.101	0.002	0.002	0.000	0.000	0.000	0.000
209	A	925	TYR	0	-0.021	-0.013	34.472	0.003	0.003	0.000	0.000	0.000	0.000
210	A	926	GLU	-1	-0.836	-0.903	35.462	0.035	0.035	0.000	0.000	0.000	0.000
211	A	927	ARG	1	0.971	0.981	35.260	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	928	ALA	0	0.005	0.007	32.774	0.004	0.004	0.000	0.000	0.000	0.000
213	A	929	ILE	0	0.021	-0.001	30.789	0.005	0.005	0.000	0.000	0.000	0.000
214	A	930	LYS	1	0.841	0.949	30.510	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	931	MET	0	0.038	0.020	29.236	0.004	0.004	0.000	0.000	0.000	0.000
216	A	932	GLU	-1	-0.808	-0.895	25.604	0.091	0.091	0.000	0.000	0.000	0.000
217	A	933	GLN	0	-0.046	-0.042	25.221	0.007	0.007	0.000	0.000	0.000	0.000
218	A	934	GLU	-1	-0.950	-0.975	25.469	0.065	0.065	0.000	0.000	0.000	0.000
219	A	935	PHE	0	0.001	-0.001	24.325	0.001	0.001	0.000	0.000	0.000	0.000
220	A	936	GLY	0	0.035	0.029	22.334	0.010	0.010	0.000	0.000	0.000	0.000
221	A	937	GLU	-1	-0.891	-0.948	17.611	0.150	0.150	0.000	0.000	0.000	0.000
222	A	938	TYR	0	-0.095	-0.073	17.981	0.018	0.018	0.000	0.000	0.000	0.000
223	A	939	PHE	0	-0.016	0.008	20.288	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	940	THR	0	-0.048	-0.030	17.881	0.020	0.020	0.000	0.000	0.000	0.000
225	A	941	GLY	0	0.015	0.000	18.437	0.017	0.017	0.000	0.000	0.000	0.000
226	A	942	VAL	0	-0.008	0.012	20.869	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	943	VAL	0	-0.034	-0.014	24.047	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	944	GLN	0	0.033	0.008	26.852	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	945	GLY	0	-0.011	-0.017	30.055	0.001	0.001	0.000	0.000	0.000	0.000
230	A	946	ASP	-1	-0.827	-0.892	33.168	0.037	0.037	0.000	0.000	0.000	0.000
231	A	947	THR	0	0.006	0.010	36.230	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	948	ILE	0	0.032	0.006	35.915	0.003	0.003	0.000	0.000	0.000	0.000
233	A	949	GLU	-1	-0.839	-0.925	35.708	0.038	0.038	0.000	0.000	0.000	0.000
234	A	950	GLU	-1	-0.786	-0.861	32.397	0.049	0.049	0.000	0.000	0.000	0.000
235	A	951	ILE	0	-0.004	-0.004	31.271	0.005	0.005	0.000	0.000	0.000	0.000
236	A	952	TYR	0	0.039	-0.015	30.897	0.007	0.007	0.000	0.000	0.000	0.000
237	A	953	SER	0	-0.026	-0.026	31.583	0.002	0.002	0.000	0.000	0.000	0.000
238	A	954	LYS	1	0.779	0.869	27.434	-0.054	-0.054	0.000	0.000	0.000	0.000
239	A	955	VAL	0	0.022	0.016	26.754	0.008	0.008	0.000	0.000	0.000	0.000
240	A	956	LYS	1	0.834	0.932	27.083	-0.041	-0.041	0.000	0.000	0.000	0.000
241	A	957	SER	0	-0.002	0.005	25.882	0.004	0.004	0.000	0.000	0.000	0.000
242	A	958	MET	0	-0.020	0.018	21.804	0.008	0.008	0.000	0.000	0.000	0.000
243	A	959	ILE	0	0.032	0.006	22.523	0.010	0.010	0.000	0.000	0.000	0.000
244	A	960	TRP	0	-0.026	0.017	23.387	0.004	0.004	0.000	0.000	0.000	0.000
245	A	961	SER	0	-0.012	-0.023	20.247	0.003	0.003	0.000	0.000	0.000	0.000
246	A	962	GLN	0	-0.051	-0.021	18.245	0.013	0.013	0.000	0.000	0.000	0.000
247	A	963	SER	0	-0.015	-0.040	19.641	0.002	0.002	0.000	0.000	0.000	0.000
248	A	964	GLY	0	-0.023	0.004	18.539	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	965	PRO	0	0.064	0.023	19.572	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	966	THR	0	-0.031	-0.016	13.418	0.002	0.002	0.000	0.000	0.000	0.000
251	A	967	ILE	0	0.010	0.032	14.956	0.013	0.013	0.000	0.000	0.000	0.000
252	A	968	TRP	0	-0.004	-0.014	7.570	0.033	0.033	0.000	0.000	0.000	0.000
253	A	969	VAL	0	-0.026	-0.010	11.294	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	970	PRO	0	0.062	0.024	10.848	0.114	0.114	0.000	0.000	0.000	0.000
255	A	971	SER	0	-0.079	-0.034	6.814	-0.056	-0.056	0.000	0.000	0.000	0.000

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