FMO DATABASE

FMODB ID: 535YZ

Calculation Name: 3DPT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DPT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KC98

Base Structure: X-ray

Registration Date: 2023-03-14

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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4152139.742463
FMO2-HF: Nuclear repulsion	4031310.312599
FMO2-HF: Total energy	-120829.429864
FMO2-MP2: Total energy	-121181.776746

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:631:SER)

Summations of interaction energy for fragment #1(A:631: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.
-13.366	-6.048	1.107	-3.615	-4.811	-0.023

Interaction energy analysis for fragmet #1(A:631:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.007

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	633	ILE	0	-0.008	0.005	3.770	-2.263	-0.491	0.001	-0.829	-0.945	0.003
4	A	634	LYS	1	0.929	0.966	2.972	0.708	1.607	0.113	-0.253	-0.758	0.000
5	A	635	VAL	0	0.030	0.014	3.888	0.194	0.684	0.004	-0.194	-0.300	0.000
6	A	636	LYS	1	0.999	1.002	5.927	0.415	0.415	0.000	0.000	0.000	0.000
7	A	637	GLU	-1	-0.959	-0.988	7.659	0.121	0.121	0.000	0.000	0.000	0.000
8	A	638	LYS	1	0.770	0.867	7.712	0.967	0.967	0.000	0.000	0.000	0.000
9	A	639	LEU	0	0.024	0.001	9.808	0.152	0.152	0.000	0.000	0.000	0.000
10	A	640	VAL	0	0.019	0.041	11.792	0.131	0.131	0.000	0.000	0.000	0.000
11	A	641	GLU	-1	-0.829	-0.886	13.200	-0.551	-0.551	0.000	0.000	0.000	0.000
12	A	642	ALA	0	0.016	0.001	14.140	0.064	0.064	0.000	0.000	0.000	0.000
13	A	643	THR	0	-0.071	-0.072	15.599	0.077	0.077	0.000	0.000	0.000	0.000
14	A	644	THR	0	-0.009	0.015	17.497	0.066	0.066	0.000	0.000	0.000	0.000
15	A	645	ALA	0	-0.067	-0.020	18.816	0.033	0.033	0.000	0.000	0.000	0.000
16	A	646	GLN	0	-0.089	-0.044	18.943	0.008	0.008	0.000	0.000	0.000	0.000
17	A	647	ARG	1	0.930	0.961	20.994	0.232	0.232	0.000	0.000	0.000	0.000
18	A	648	TYR	0	-0.081	-0.075	20.123	0.008	0.008	0.000	0.000	0.000	0.000
19	A	649	LEU	0	-0.007	0.009	14.753	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	650	ASN	0	0.054	0.024	18.914	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	651	ARG	1	0.943	0.968	17.174	0.418	0.418	0.000	0.000	0.000	0.000
22	A	652	THR	0	-0.036	-0.009	16.256	-0.085	-0.085	0.000	0.000	0.000	0.000
23	A	653	GLU	-1	-0.820	-0.912	15.849	-0.592	-0.592	0.000	0.000	0.000	0.000
24	A	654	VAL	0	0.007	0.002	12.553	-0.139	-0.139	0.000	0.000	0.000	0.000
25	A	655	GLU	-1	-0.932	-0.985	11.750	-0.991	-0.991	0.000	0.000	0.000	0.000
26	A	656	LYS	1	0.822	0.917	11.180	0.766	0.766	0.000	0.000	0.000	0.000
27	A	657	ILE	0	0.023	0.018	8.713	-0.238	-0.238	0.000	0.000	0.000	0.000
28	A	658	CYS	0	-0.060	-0.022	7.260	-0.578	-0.578	0.000	0.000	0.000	0.000
29	A	659	ASN	0	0.020	0.000	6.348	-0.971	-0.971	0.000	0.000	0.000	0.000
30	A	660	ASP	-1	-0.812	-0.891	6.992	-1.591	-1.591	0.000	0.000	0.000	0.000
31	A	661	SER	0	-0.147	-0.071	3.365	0.522	0.707	0.012	-0.052	-0.146	0.000
32	A	662	GLY	0	-0.009	-0.007	2.568	-11.007	-7.540	0.925	-2.192	-2.200	-0.025
33	A	663	ILE	0	-0.004	0.007	3.111	0.956	1.461	0.052	-0.095	-0.462	-0.001
34	A	664	THR	0	0.004	-0.004	5.431	0.538	0.538	0.000	0.000	0.000	0.000
35	A	665	ASP	-1	-0.857	-0.924	8.785	-0.315	-0.315	0.000	0.000	0.000	0.000
36	A	666	PRO	0	-0.012	-0.017	10.424	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	667	GLY	0	0.025	0.013	13.080	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	668	GLU	-1	-0.861	-0.933	5.459	-1.350	-1.350	0.000	0.000	0.000	0.000
39	A	669	ARG	1	0.971	0.978	8.963	0.989	0.989	0.000	0.000	0.000	0.000
40	A	670	LYS	1	0.837	0.908	9.874	0.466	0.466	0.000	0.000	0.000	0.000
41	A	671	THR	0	-0.030	-0.006	10.854	0.103	0.103	0.000	0.000	0.000	0.000
42	A	672	LEU	0	-0.006	-0.003	6.179	0.068	0.068	0.000	0.000	0.000	0.000
43	A	673	LEU	0	-0.012	-0.017	9.911	0.086	0.086	0.000	0.000	0.000	0.000
44	A	674	GLY	0	0.051	0.036	12.662	0.094	0.094	0.000	0.000	0.000	0.000
45	A	675	TYR	0	-0.027	-0.021	11.639	0.100	0.100	0.000	0.000	0.000	0.000
46	A	676	LEU	0	-0.024	-0.015	9.842	0.075	0.075	0.000	0.000	0.000	0.000
47	A	677	ASN	0	0.055	0.029	13.695	0.062	0.062	0.000	0.000	0.000	0.000
48	A	678	ASN	0	-0.029	-0.020	16.978	0.043	0.043	0.000	0.000	0.000	0.000
49	A	679	LEU	0	-0.072	-0.024	13.837	0.048	0.048	0.000	0.000	0.000	0.000
50	A	680	GLY	0	-0.008	0.002	17.647	0.027	0.027	0.000	0.000	0.000	0.000
51	A	681	ILE	0	-0.092	-0.031	12.879	0.009	0.009	0.000	0.000	0.000	0.000
52	A	682	VAL	0	-0.002	-0.018	14.160	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	683	LEU	0	-0.029	-0.004	16.364	0.007	0.007	0.000	0.000	0.000	0.000
54	A	684	TYR	0	-0.021	-0.048	16.723	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	685	PHE	0	0.034	0.019	18.771	0.029	0.029	0.000	0.000	0.000	0.000
56	A	686	GLU	-1	-0.749	-0.831	18.626	-0.379	-0.379	0.000	0.000	0.000	0.000
57	A	687	ALA	0	0.001	0.000	21.696	0.009	0.009	0.000	0.000	0.000	0.000
58	A	688	LEU	0	-0.077	-0.032	24.504	0.014	0.014	0.000	0.000	0.000	0.000
59	A	689	ASP	-1	-0.922	-0.963	20.824	-0.371	-0.371	0.000	0.000	0.000	0.000
60	A	690	LEU	0	0.040	0.013	22.942	0.004	0.004	0.000	0.000	0.000	0.000
61	A	691	SER	0	-0.036	-0.034	21.597	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	692	GLU	-1	-0.892	-0.949	21.827	-0.317	-0.317	0.000	0.000	0.000	0.000
63	A	693	ILE	0	-0.084	-0.036	22.990	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	694	TYR	0	-0.013	0.012	15.340	0.023	0.023	0.000	0.000	0.000	0.000
65	A	695	VAL	0	0.006	0.000	14.705	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	696	LEU	0	-0.034	-0.032	17.977	0.016	0.016	0.000	0.000	0.000	0.000
67	A	697	ASP	-1	-0.776	-0.896	19.012	-0.258	-0.258	0.000	0.000	0.000	0.000
68	A	698	PRO	0	0.009	0.004	18.844	0.027	0.027	0.000	0.000	0.000	0.000
69	A	699	HIS	0	0.015	0.025	21.936	0.026	0.026	0.000	0.000	0.000	0.000
70	A	700	TRP	0	0.015	0.010	23.832	0.016	0.016	0.000	0.000	0.000	0.000
71	A	701	VAL	0	0.034	0.020	24.226	0.015	0.015	0.000	0.000	0.000	0.000
72	A	702	THR	0	-0.030	-0.024	25.398	0.019	0.019	0.000	0.000	0.000	0.000
73	A	703	ILE	0	-0.011	-0.010	27.947	0.015	0.015	0.000	0.000	0.000	0.000
74	A	704	GLY	0	0.016	0.011	29.603	0.009	0.009	0.000	0.000	0.000	0.000
75	A	705	VAL	0	0.053	0.004	29.683	0.010	0.010	0.000	0.000	0.000	0.000
76	A	706	TYR	0	-0.010	0.010	32.058	0.011	0.011	0.000	0.000	0.000	0.000
77	A	707	ARG	1	0.872	0.932	33.270	0.116	0.116	0.000	0.000	0.000	0.000
78	A	708	ILE	0	0.011	0.002	34.235	0.006	0.006	0.000	0.000	0.000	0.000
79	A	709	ILE	0	-0.001	0.014	34.545	0.006	0.006	0.000	0.000	0.000	0.000
80	A	710	ASN	0	-0.030	-0.021	36.620	0.012	0.012	0.000	0.000	0.000	0.000
81	A	711	SER	0	-0.002	0.017	39.696	0.005	0.005	0.000	0.000	0.000	0.000
82	A	712	SER	0	-0.066	-0.051	41.680	0.004	0.004	0.000	0.000	0.000	0.000
83	A	713	LYS	1	0.906	0.940	44.418	0.065	0.065	0.000	0.000	0.000	0.000
84	A	714	THR	0	0.009	-0.001	40.929	0.001	0.001	0.000	0.000	0.000	0.000
85	A	715	LYS	1	0.826	0.921	42.647	0.054	0.054	0.000	0.000	0.000	0.000
86	A	716	ASN	0	0.030	0.006	45.847	0.004	0.004	0.000	0.000	0.000	0.000
87	A	717	GLY	0	0.065	0.048	44.145	0.001	0.001	0.000	0.000	0.000	0.000
88	A	718	HIS	0	-0.035	-0.013	44.802	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	719	LEU	0	0.049	0.024	39.194	0.000	0.000	0.000	0.000	0.000	0.000
90	A	720	ASN	0	0.007	0.014	43.619	0.001	0.001	0.000	0.000	0.000	0.000
91	A	721	THR	0	0.039	0.005	40.097	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	722	SER	0	-0.020	-0.005	41.611	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	723	ALA	0	-0.006	-0.010	43.471	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	724	LEU	0	0.034	0.016	36.905	0.000	0.000	0.000	0.000	0.000	0.000
95	A	725	GLY	0	0.015	0.020	38.759	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	726	TYR	0	0.038	0.013	39.376	0.000	0.000	0.000	0.000	0.000	0.000
97	A	727	ILE	0	-0.030	-0.002	38.253	0.000	0.000	0.000	0.000	0.000	0.000
98	A	728	LEU	0	-0.012	-0.005	33.485	0.000	0.000	0.000	0.000	0.000	0.000
99	A	729	ASN	0	-0.059	-0.030	35.420	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	730	GLU	-1	-0.941	-0.970	37.700	-0.081	-0.081	0.000	0.000	0.000	0.000
101	A	731	GLU	-1	-0.795	-0.874	41.109	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	732	GLN	0	-0.009	0.002	40.325	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	733	ILE	0	-0.005	0.004	38.508	0.005	0.005	0.000	0.000	0.000	0.000
104	A	734	ARG	1	0.951	0.972	37.417	0.047	0.047	0.000	0.000	0.000	0.000
105	A	745	LYS	1	0.944	0.959	29.870	0.141	0.141	0.000	0.000	0.000	0.000
106	A	746	PHE	0	0.003	0.007	26.103	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	747	THR	0	0.037	0.015	31.114	0.011	0.011	0.000	0.000	0.000	0.000
108	A	748	TYR	0	-0.033	-0.019	29.133	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	749	THR	0	0.029	-0.002	31.122	0.012	0.012	0.000	0.000	0.000	0.000
110	A	750	LEU	0	0.036	0.011	33.668	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	751	LEU	0	0.052	0.012	31.361	0.004	0.004	0.000	0.000	0.000	0.000
112	A	752	GLU	-1	-0.765	-0.834	28.256	-0.211	-0.211	0.000	0.000	0.000	0.000
113	A	753	GLN	0	-0.047	-0.032	30.641	0.007	0.007	0.000	0.000	0.000	0.000
114	A	754	ARG	1	0.939	0.967	33.253	0.137	0.137	0.000	0.000	0.000	0.000
115	A	755	TYR	0	0.079	0.036	23.837	0.006	0.006	0.000	0.000	0.000	0.000
116	A	756	LEU	0	0.012	0.006	28.685	0.001	0.001	0.000	0.000	0.000	0.000
117	A	757	LEU	0	-0.018	-0.009	30.746	0.007	0.007	0.000	0.000	0.000	0.000
118	A	758	ASP	-1	-0.900	-0.950	30.082	-0.148	-0.148	0.000	0.000	0.000	0.000
119	A	759	ILE	0	-0.021	0.004	26.109	0.005	0.005	0.000	0.000	0.000	0.000
120	A	760	MET	0	-0.026	-0.021	29.073	0.009	0.009	0.000	0.000	0.000	0.000
121	A	761	LYS	1	0.928	0.970	32.263	0.128	0.128	0.000	0.000	0.000	0.000
122	A	762	GLN	0	-0.022	0.005	26.664	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	763	PHE	0	-0.055	-0.034	24.935	0.003	0.003	0.000	0.000	0.000	0.000
124	A	764	GLU	-1	-0.955	-0.980	30.667	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	765	LEU	0	-0.030	-0.019	32.120	0.008	0.008	0.000	0.000	0.000	0.000
126	A	766	CYS	0	-0.083	-0.046	35.737	0.002	0.002	0.000	0.000	0.000	0.000
127	A	767	TYR	0	0.023	0.011	37.629	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	768	ASP	-1	-0.895	-0.950	39.896	-0.085	-0.085	0.000	0.000	0.000	0.000
129	A	769	GLU	-1	-0.722	-0.853	42.075	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	770	GLY	0	0.009	0.019	45.155	0.002	0.002	0.000	0.000	0.000	0.000
131	A	771	LYS	1	0.796	0.892	46.243	0.061	0.061	0.000	0.000	0.000	0.000
132	A	772	GLY	0	0.008	0.003	44.597	0.001	0.001	0.000	0.000	0.000	0.000
133	A	773	LEU	0	-0.080	-0.035	45.149	0.000	0.000	0.000	0.000	0.000	0.000
134	A	774	PHE	0	0.046	0.002	37.541	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	775	ILE	0	0.014	0.011	42.394	0.003	0.003	0.000	0.000	0.000	0.000
136	A	776	ILE	0	-0.022	-0.016	38.942	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	777	PRO	0	0.034	0.014	40.009	0.004	0.004	0.000	0.000	0.000	0.000
138	A	778	SER	0	0.048	0.019	39.440	0.002	0.002	0.000	0.000	0.000	0.000
139	A	779	ASN	0	-0.127	-0.075	40.874	0.005	0.005	0.000	0.000	0.000	0.000
140	A	780	LEU	0	-0.041	0.002	43.424	0.001	0.001	0.000	0.000	0.000	0.000
141	A	781	PRO	0	0.022	0.013	46.633	0.002	0.002	0.000	0.000	0.000	0.000
142	A	782	THR	0	-0.027	-0.027	48.376	0.000	0.000	0.000	0.000	0.000	0.000
143	A	783	GLN	0	-0.055	-0.039	50.446	0.002	0.002	0.000	0.000	0.000	0.000
144	A	784	ILE	0	0.013	0.009	52.687	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	785	ASP	-1	-0.901	-0.949	55.451	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	786	ASN	0	-0.036	-0.019	57.982	0.001	0.001	0.000	0.000	0.000	0.000
147	A	787	GLU	-1	-0.838	-0.896	56.154	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	788	PRO	0	0.011	0.025	57.480	0.001	0.001	0.000	0.000	0.000	0.000
149	A	789	GLU	-1	-0.884	-0.948	59.419	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	790	ILE	0	-0.067	-0.024	58.304	0.000	0.000	0.000	0.000	0.000	0.000
151	A	791	THR	0	-0.046	-0.047	61.486	0.001	0.001	0.000	0.000	0.000	0.000
152	A	792	GLU	-1	-0.930	-0.946	65.003	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	793	GLY	0	-0.052	-0.032	65.514	0.000	0.000	0.000	0.000	0.000	0.000
154	A	794	GLU	-1	-0.925	-0.967	66.226	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	795	PRO	0	-0.026	0.004	61.701	0.000	0.000	0.000	0.000	0.000	0.000
156	A	796	LEU	0	-0.033	0.000	56.941	0.001	0.001	0.000	0.000	0.000	0.000
157	A	797	ARG	1	0.931	0.961	57.196	0.010	0.010	0.000	0.000	0.000	0.000
158	A	798	PHE	0	0.033	0.010	49.804	0.001	0.001	0.000	0.000	0.000	0.000
159	A	799	ILE	0	0.001	0.001	51.677	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	800	MET	0	-0.049	-0.011	45.187	0.001	0.001	0.000	0.000	0.000	0.000
161	A	801	LYS	1	0.951	0.988	48.249	0.001	0.001	0.000	0.000	0.000	0.000
162	A	802	TYR	0	-0.020	-0.041	41.060	0.000	0.000	0.000	0.000	0.000	0.000
163	A	803	ASP	-1	-0.912	-0.939	41.690	0.014	0.014	0.000	0.000	0.000	0.000
164	A	804	TYR	0	-0.011	-0.027	34.974	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	805	LEU	0	0.006	-0.003	40.928	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	806	PRO	0	-0.021	0.007	36.767	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	807	SER	0	-0.014	-0.012	38.755	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	808	THR	0	0.024	-0.003	34.922	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	809	ILE	0	-0.004	0.006	38.204	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	810	ILE	0	0.070	0.033	40.455	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	811	PRO	0	-0.011	-0.024	39.147	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	812	ARG	1	0.998	0.994	32.175	0.059	0.059	0.000	0.000	0.000	0.000
173	A	813	LEU	0	0.015	0.021	39.475	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	814	MET	0	-0.020	-0.017	42.832	0.000	0.000	0.000	0.000	0.000	0.000
175	A	815	ILE	0	-0.023	0.004	37.149	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	816	ALA	0	-0.018	-0.007	40.817	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	817	MET	0	-0.037	-0.013	41.981	0.001	0.001	0.000	0.000	0.000	0.000
178	A	818	GLN	0	-0.011	0.006	41.251	0.002	0.002	0.000	0.000	0.000	0.000
179	A	819	HIS	0	-0.016	-0.015	44.485	0.003	0.003	0.000	0.000	0.000	0.000
180	A	820	GLN	0	0.006	-0.002	48.480	0.003	0.003	0.000	0.000	0.000	0.000
181	A	821	ILE	0	-0.021	0.011	46.650	0.003	0.003	0.000	0.000	0.000	0.000
182	A	822	LEU	0	-0.086	-0.042	50.970	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	823	ASP	-1	-0.852	-0.931	54.610	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	824	ARG	1	0.804	0.874	50.612	0.050	0.050	0.000	0.000	0.000	0.000
185	A	825	MET	0	-0.037	0.017	52.593	0.001	0.001	0.000	0.000	0.000	0.000
186	A	826	GLN	0	0.047	0.001	47.299	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	827	TRP	0	0.018	0.005	49.485	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	828	ARG	1	0.871	0.939	44.302	0.035	0.035	0.000	0.000	0.000	0.000
189	A	829	TYR	0	-0.031	-0.022	45.710	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	830	GLY	0	0.048	0.026	48.056	0.002	0.002	0.000	0.000	0.000	0.000
191	A	831	MET	0	-0.032	0.016	45.480	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	832	VAL	0	0.033	0.012	50.625	0.002	0.002	0.000	0.000	0.000	0.000
193	A	833	LEU	0	-0.034	-0.023	49.120	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	834	LYS	1	0.944	0.991	53.150	0.043	0.043	0.000	0.000	0.000	0.000
195	A	835	SER	0	0.004	0.010	54.054	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	836	GLN	0	-0.006	-0.017	52.687	0.000	0.000	0.000	0.000	0.000	0.000
197	A	837	ASP	-1	-0.945	-0.961	53.448	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	838	HIS	0	-0.038	-0.038	53.708	0.001	0.001	0.000	0.000	0.000	0.000
199	A	839	GLU	-1	-0.872	-0.948	58.897	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	840	GLY	0	-0.026	0.001	61.754	0.002	0.002	0.000	0.000	0.000	0.000
201	A	841	ALA	0	-0.060	-0.042	57.900	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	842	LEU	0	0.031	0.029	57.685	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	843	ALA	0	-0.009	-0.020	53.799	0.002	0.002	0.000	0.000	0.000	0.000
204	A	844	LYS	1	0.817	0.895	54.061	0.020	0.020	0.000	0.000	0.000	0.000
205	A	845	VAL	0	-0.018	-0.011	48.100	0.002	0.002	0.000	0.000	0.000	0.000
206	A	846	VAL	0	0.003	-0.004	50.384	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	847	ALA	0	-0.019	-0.006	46.436	0.001	0.001	0.000	0.000	0.000	0.000
208	A	848	GLU	-1	-0.891	-0.945	48.408	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	849	THR	0	0.005	-0.024	45.146	0.001	0.001	0.000	0.000	0.000	0.000
210	A	850	LYS	1	0.872	0.961	47.609	0.010	0.010	0.000	0.000	0.000	0.000
211	A	851	ASP	-1	-0.887	-0.957	49.736	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	852	SER	0	-0.030	-0.020	45.009	0.001	0.001	0.000	0.000	0.000	0.000
213	A	853	THR	0	-0.011	0.008	46.979	0.001	0.001	0.000	0.000	0.000	0.000
214	A	854	ILE	0	0.011	-0.003	44.315	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	855	THR	0	-0.037	-0.023	48.653	0.002	0.002	0.000	0.000	0.000	0.000
216	A	856	ILE	0	0.002	0.012	49.239	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	857	ALA	0	0.007	0.000	53.054	0.002	0.002	0.000	0.000	0.000	0.000
218	A	858	ILE	0	-0.007	-0.005	54.333	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	859	GLN	0	0.110	0.053	58.223	0.003	0.003	0.000	0.000	0.000	0.000
220	A	860	GLY	0	0.080	0.026	61.186	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	861	GLU	-1	-0.828	-0.916	63.529	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	862	PRO	0	-0.003	-0.030	63.093	0.000	0.000	0.000	0.000	0.000	0.000
223	A	863	ARG	1	0.906	0.948	59.495	0.019	0.019	0.000	0.000	0.000	0.000
224	A	864	CYS	0	0.041	0.026	59.637	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	865	LYS	1	0.790	0.920	58.075	0.015	0.015	0.000	0.000	0.000	0.000
226	A	866	ARG	1	0.917	0.976	56.973	0.015	0.015	0.000	0.000	0.000	0.000
227	A	867	GLU	-1	-0.895	-0.964	55.374	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	868	TYR	0	0.028	0.012	51.741	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	869	LEU	0	-0.007	0.006	52.003	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	870	SER	0	-0.034	-0.012	50.968	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	871	ILE	0	0.019	0.013	48.186	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	872	ILE	0	0.027	-0.002	47.349	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	873	TRP	0	-0.030	-0.019	46.645	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	874	TYR	0	-0.043	-0.021	42.354	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	875	GLU	-1	-0.812	-0.936	42.400	-0.051	-0.051	0.000	0.000	0.000	0.000
236	A	876	ILE	0	-0.011	-0.003	41.722	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	877	LYS	1	0.885	0.956	41.335	0.021	0.021	0.000	0.000	0.000	0.000
238	A	878	LYS	1	0.867	0.945	38.394	0.053	0.053	0.000	0.000	0.000	0.000
239	A	879	ILE	0	0.012	0.021	37.036	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	880	ASN	0	0.055	0.016	36.575	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	881	ALA	0	-0.027	-0.001	35.688	0.003	0.003	0.000	0.000	0.000	0.000
242	A	882	ASN	0	-0.068	-0.032	32.019	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	883	PHE	0	-0.035	-0.015	31.663	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	884	THR	0	0.010	0.005	30.262	0.002	0.002	0.000	0.000	0.000	0.000
245	A	885	ASN	0	-0.018	0.000	32.804	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	886	LEU	0	0.012	0.016	35.643	0.001	0.001	0.000	0.000	0.000	0.000
247	A	887	ASP	-1	-0.831	-0.882	38.459	0.009	0.009	0.000	0.000	0.000	0.000
248	A	888	VAL	0	-0.008	-0.006	41.903	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	889	LYS	1	0.813	0.892	44.357	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	890	GLU	-1	-0.834	-0.927	46.921	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	891	PHE	0	-0.001	-0.005	50.432	0.002	0.002	0.000	0.000	0.000	0.000
252	A	892	ILE	0	0.024	0.009	54.044	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	893	PRO	0	-0.027	-0.002	57.239	0.001	0.001	0.000	0.000	0.000	0.000
254	A	894	LEU	0	0.042	0.017	60.287	0.000	0.000	0.000	0.000	0.000	0.000
255	A	895	PRO	0	0.008	-0.001	63.587	0.000	0.000	0.000	0.000	0.000	0.000
256	A	896	GLY	0	0.002	-0.003	66.250	0.001	0.001	0.000	0.000	0.000	0.000
257	A	897	HIS	0	0.011	-0.001	65.896	0.001	0.001	0.000	0.000	0.000	0.000
258	A	898	PRO	0	0.006	0.005	62.971	0.000	0.000	0.000	0.000	0.000	0.000
259	A	899	ASP	-1	-0.858	-0.935	61.271	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	900	GLU	-1	-0.902	-0.928	61.105	0.003	0.003	0.000	0.000	0.000	0.000
261	A	901	LEU	0	-0.039	-0.023	55.341	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	902	VAL	0	0.022	0.016	58.216	0.001	0.001	0.000	0.000	0.000	0.000
263	A	903	GLU	-1	-0.910	-0.960	50.717	0.002	0.002	0.000	0.000	0.000	0.000
264	A	904	TYR	0	0.055	-0.007	51.272	0.000	0.000	0.000	0.000	0.000	0.000
265	A	905	LYS	1	0.894	0.928	46.643	0.003	0.003	0.000	0.000	0.000	0.000
266	A	906	GLU	-1	-0.927	-0.958	52.718	0.007	0.007	0.000	0.000	0.000	0.000
267	A	907	LEU	0	0.020	0.011	55.964	0.000	0.000	0.000	0.000	0.000	0.000
268	A	908	LEU	0	0.011	0.009	52.033	0.000	0.000	0.000	0.000	0.000	0.000
269	A	909	GLY	0	-0.052	-0.025	55.609	0.001	0.001	0.000	0.000	0.000	0.000
270	A	910	LEU	0	0.028	-0.002	56.318	0.001	0.001	0.000	0.000	0.000	0.000
271	A	911	GLU	-1	-0.885	-0.935	58.665	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	912	LYS	1	0.888	0.955	52.408	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	913	MET	0	-0.105	-0.046	58.422	0.001	0.001	0.000	0.000	0.000	0.000
274	A	914	GLY	0	-0.014	0.013	60.891	0.000	0.000	0.000	0.000	0.000	0.000
275	A	915	ARG	1	0.891	0.934	63.230	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	916	ASP	-1	-0.771	-0.883	64.072	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	917	GLU	-1	-0.980	-0.968	66.399	0.002	0.002	0.000	0.000	0.000	0.000
278	A	918	TYR	0	0.003	-0.006	61.052	0.001	0.001	0.000	0.000	0.000	0.000
279	A	919	VAL	0	0.010	-0.004	65.042	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	920	SER	0	0.013	0.011	65.550	0.001	0.001	0.000	0.000	0.000	0.000
281	A	921	GLY	0	0.030	-0.003	66.360	0.000	0.000	0.000	0.000	0.000	0.000
282	A	922	LYS	1	0.823	0.892	61.718	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	923	LEU	0	-0.020	-0.013	66.343	0.000	0.000	0.000	0.000	0.000	0.000
284	A	924	GLU	-1	-0.963	-0.957	69.496	0.003	0.003	0.000	0.000	0.000	0.000
285	A	925	LYS	1	0.841	0.930	70.013	0.001	0.001	0.000	0.000	0.000	0.000
286	A	926	VAL	0	-0.001	0.000	69.127	0.000	0.000	0.000	0.000	0.000	0.000
287	A	927	PHE	0	-0.021	-0.007	65.933	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	928	SER	0	-0.005	0.004	67.027	0.000	0.000	0.000	0.000	0.000	0.000
289	A	929	VAL	0	0.023	-0.010	61.017	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	930	SER	0	0.047	0.004	62.239	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	931	LYS	1	0.954	0.986	62.969	0.006	0.006	0.000	0.000	0.000	0.000
292	A	932	MET	0	-0.029	-0.018	61.561	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	933	LEU	0	0.034	0.037	57.044	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	934	ASP	-1	-0.842	-0.913	59.130	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	935	SER	0	-0.180	-0.093	61.265	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	936	VAL	0	-0.001	-0.015	55.238	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	937	ILE	0	-0.053	-0.026	52.831	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	938	SER	0	-0.049	-0.018	56.524	-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:631:SER)