FMO DATABASE

FMODB ID: G66Z1

Calculation Name: 4Z2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y5B9

Base Structure: X-ray

Registration Date: 2023-06-21

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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3689472.62098
FMO2-HF: Nuclear repulsion	3579490.725284
FMO2-HF: Total energy	-109981.895696
FMO2-MP2: Total energy	-110301.902106

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:646:VAL)

Summations of interaction energy for fragment #1(A:646: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.
-11.69	-5.938	1.977	-2.807	-4.92	-0.015

Interaction energy analysis for fragmet #1(A:646:VAL)

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 : 0.004

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	648	GLN	0	0.030	0.015	2.988	-3.291	-0.234	0.240	-1.437	-1.860	-0.002
4	A	649	ASP	-1	-0.828	-0.897	4.802	-0.589	-0.464	-0.001	-0.006	-0.118	0.000
5	A	650	SER	0	-0.024	-0.022	7.797	0.094	0.094	0.000	0.000	0.000	0.000
6	A	651	LEU	0	-0.014	0.010	11.162	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	652	VAL	0	-0.014	-0.011	13.402	0.069	0.069	0.000	0.000	0.000	0.000
8	A	653	ILE	0	0.007	-0.005	16.209	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	654	ASN	0	-0.011	-0.013	19.209	0.027	0.027	0.000	0.000	0.000	0.000
10	A	655	LEU	0	0.040	0.018	22.445	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	656	ASN	0	-0.040	0.007	25.733	0.009	0.009	0.000	0.000	0.000	0.000
12	A	657	ARG	1	0.956	0.968	21.607	0.186	0.186	0.000	0.000	0.000	0.000
13	A	658	SER	0	-0.017	0.008	26.860	0.004	0.004	0.000	0.000	0.000	0.000
14	A	659	ASN	0	-0.011	-0.021	22.787	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	660	PRO	0	0.029	0.030	22.811	0.016	0.016	0.000	0.000	0.000	0.000
16	A	661	LYS	1	0.843	0.901	23.450	0.083	0.083	0.000	0.000	0.000	0.000
17	A	662	LEU	0	0.024	0.031	24.710	0.006	0.006	0.000	0.000	0.000	0.000
18	A	663	LYS	1	0.821	0.875	25.484	0.072	0.072	0.000	0.000	0.000	0.000
19	A	664	ASP	-1	-0.787	-0.872	27.730	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	665	LEU	0	0.009	0.026	22.971	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	666	TYR	0	-0.086	-0.070	24.271	0.017	0.017	0.000	0.000	0.000	0.000
22	A	667	ILE	0	-0.038	0.002	16.034	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	668	ARG	1	0.755	0.873	19.253	0.166	0.166	0.000	0.000	0.000	0.000
24	A	669	PRO	0	0.044	0.021	14.608	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	670	ASN	0	-0.001	-0.011	17.547	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	671	ILE	0	0.022	0.023	16.576	0.024	0.024	0.000	0.000	0.000	0.000
27	A	672	ALA	0	-0.038	-0.022	18.126	0.041	0.041	0.000	0.000	0.000	0.000
28	A	673	GLN	0	-0.012	-0.026	21.315	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	674	LYS	1	0.953	0.981	23.788	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	675	ARG	1	0.854	0.913	23.272	0.053	0.053	0.000	0.000	0.000	0.000
31	A	676	MET	0	-0.043	-0.028	22.870	0.011	0.011	0.000	0.000	0.000	0.000
32	A	677	GLN	0	0.073	0.043	23.560	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	678	GLY	0	0.030	-0.004	23.895	0.016	0.016	0.000	0.000	0.000	0.000
34	A	679	SER	0	-0.066	-0.023	23.835	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	680	LEU	0	-0.011	0.009	18.029	0.007	0.007	0.000	0.000	0.000	0.000
36	A	681	GLU	-1	-0.808	-0.886	20.480	-0.102	-0.102	0.000	0.000	0.000	0.000
37	A	682	ALA	0	0.036	0.023	18.812	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	683	HIS	0	-0.020	-0.028	17.407	0.027	0.027	0.000	0.000	0.000	0.000
39	A	684	VAL	0	-0.020	-0.008	17.588	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	685	ASN	0	0.041	0.020	11.768	0.025	0.025	0.000	0.000	0.000	0.000
41	A	686	GLY	0	0.056	0.023	12.422	-0.120	-0.120	0.000	0.000	0.000	0.000
42	A	687	PHE	0	0.010	0.022	13.850	0.082	0.082	0.000	0.000	0.000	0.000
43	A	688	ARG	1	0.799	0.848	14.739	0.073	0.073	0.000	0.000	0.000	0.000
44	A	689	PHE	0	0.034	0.028	17.098	0.021	0.021	0.000	0.000	0.000	0.000
45	A	690	THR	0	-0.075	-0.059	18.747	0.029	0.029	0.000	0.000	0.000	0.000
46	A	691	SER	0	-0.024	-0.018	21.363	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	692	VAL	0	0.030	-0.004	23.099	0.006	0.006	0.000	0.000	0.000	0.000
48	A	693	ARG	1	0.802	0.875	20.916	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	694	GLY	0	0.040	0.031	23.994	0.012	0.012	0.000	0.000	0.000	0.000
50	A	695	ASP	-1	-0.808	-0.849	18.823	0.088	0.088	0.000	0.000	0.000	0.000
51	A	696	LYS	1	0.885	0.924	16.888	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	697	VAL	0	-0.025	-0.008	12.796	0.048	0.048	0.000	0.000	0.000	0.000
53	A	698	ASP	-1	-0.764	-0.832	12.066	-0.154	-0.154	0.000	0.000	0.000	0.000
54	A	699	ILE	0	-0.030	-0.025	10.694	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	700	LEU	0	0.012	0.016	8.061	0.080	0.080	0.000	0.000	0.000	0.000
56	A	701	TYR	0	0.043	-0.008	9.893	-0.157	-0.157	0.000	0.000	0.000	0.000
57	A	702	ASN	0	0.014	0.004	7.453	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	703	ASN	0	0.011	0.008	5.390	-0.690	-0.690	0.000	0.000	0.000	0.000
59	A	704	ILE	0	-0.010	0.009	7.645	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	705	LYS	1	0.790	0.886	10.591	0.769	0.769	0.000	0.000	0.000	0.000
61	A	706	HIS	0	0.094	0.065	12.160	0.044	0.044	0.000	0.000	0.000	0.000
62	A	707	ALA	0	0.006	0.009	15.440	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	708	LEU	0	0.004	0.014	17.444	0.030	0.030	0.000	0.000	0.000	0.000
64	A	709	PHE	0	0.011	-0.019	20.441	0.013	0.013	0.000	0.000	0.000	0.000
65	A	710	GLN	0	0.035	0.018	23.748	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	711	PRO	0	0.050	0.020	26.196	0.012	0.012	0.000	0.000	0.000	0.000
67	A	712	CYS	0	-0.007	0.021	29.605	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	713	ASP	-1	-0.794	-0.884	31.982	-0.118	-0.118	0.000	0.000	0.000	0.000
69	A	714	GLY	0	0.011	0.005	33.717	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	715	GLU	-1	-0.822	-0.883	29.767	-0.120	-0.120	0.000	0.000	0.000	0.000
71	A	716	MET	0	-0.002	0.007	32.512	0.002	0.002	0.000	0.000	0.000	0.000
72	A	717	ILE	0	-0.052	-0.026	26.259	0.006	0.006	0.000	0.000	0.000	0.000
73	A	718	ILE	0	-0.009	0.009	27.862	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	719	VAL	0	-0.016	-0.024	21.865	0.005	0.005	0.000	0.000	0.000	0.000
75	A	720	LEU	0	0.001	0.024	20.574	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	721	HIS	0	0.002	-0.028	16.037	0.059	0.059	0.000	0.000	0.000	0.000
77	A	722	PHE	0	0.017	0.012	13.542	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	723	HIS	0	0.011	0.001	12.988	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	724	LEU	0	-0.039	-0.022	7.813	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	725	LYS	1	0.857	0.911	6.521	1.389	1.389	0.000	0.000	0.000	0.000
81	A	726	ASN	0	-0.024	-0.012	2.558	-4.329	-1.963	1.739	-1.306	-2.798	-0.013
82	A	727	ALA	0	-0.003	0.003	4.599	0.352	0.429	-0.001	-0.006	-0.069	0.000
83	A	728	ILE	0	0.040	0.034	3.959	-0.579	-0.452	0.000	-0.052	-0.075	0.000
84	A	729	MET	0	-0.063	-0.053	6.250	0.435	0.435	0.000	0.000	0.000	0.000
85	A	730	PHE	0	0.083	0.043	8.831	0.002	0.002	0.000	0.000	0.000	0.000
86	A	731	GLY	0	0.072	0.045	12.581	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	732	LYS	1	0.865	0.924	13.634	-0.376	-0.376	0.000	0.000	0.000	0.000
88	A	733	LYS	1	0.949	0.980	12.617	-0.161	-0.161	0.000	0.000	0.000	0.000
89	A	734	ARG	1	0.995	1.000	6.650	-1.232	-1.232	0.000	0.000	0.000	0.000
90	A	735	HIS	1	0.831	0.905	8.691	0.015	0.015	0.000	0.000	0.000	0.000
91	A	736	THR	0	0.069	0.016	8.665	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	737	ASP	-1	-0.780	-0.831	10.055	-0.625	-0.625	0.000	0.000	0.000	0.000
93	A	738	VAL	0	-0.061	-0.044	11.949	0.102	0.102	0.000	0.000	0.000	0.000
94	A	739	GLN	0	-0.011	0.015	14.756	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	740	PHE	0	0.010	-0.013	16.258	0.037	0.037	0.000	0.000	0.000	0.000
96	A	741	TYR	0	0.020	0.028	21.300	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	742	THR	0	0.011	-0.007	24.885	0.010	0.010	0.000	0.000	0.000	0.000
98	A	743	GLU	-1	-0.794	-0.861	28.592	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	744	VAL	0	0.017	0.019	31.387	0.002	0.002	0.000	0.000	0.000	0.000
100	A	758	HIS	0	0.024	0.012	54.078	0.001	0.001	0.000	0.000	0.000	0.000
101	A	759	ASP	-1	-0.887	-0.955	54.052	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	760	ARG	1	0.887	0.942	53.763	0.029	0.029	0.000	0.000	0.000	0.000
103	A	761	ASP	-1	-0.890	-0.952	51.974	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	762	ASP	-1	-0.872	-0.934	49.433	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	763	LEU	0	-0.038	-0.020	48.790	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	764	TYR	0	-0.024	-0.013	49.225	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	765	ALA	0	0.000	-0.001	45.696	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	766	GLU	-1	-0.809	-0.872	44.649	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	767	GLN	0	-0.037	-0.026	44.406	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	768	MET	0	-0.046	-0.025	43.472	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	769	GLU	-1	-0.766	-0.861	38.959	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	770	ARG	1	0.763	0.857	39.615	0.056	0.056	0.000	0.000	0.000	0.000
113	A	771	GLU	-1	-0.828	-0.912	40.092	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	772	MET	0	-0.042	-0.013	35.344	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	773	ARG	1	0.766	0.818	35.253	0.077	0.077	0.000	0.000	0.000	0.000
116	A	774	HIS	0	0.038	0.026	35.107	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	775	LYS	1	0.948	0.983	35.860	0.062	0.062	0.000	0.000	0.000	0.000
118	A	776	LEU	0	-0.013	-0.008	31.473	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	777	LYS	1	0.862	0.903	31.296	0.117	0.117	0.000	0.000	0.000	0.000
120	A	778	THR	0	-0.029	-0.016	31.339	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	779	ALA	0	-0.043	-0.021	31.099	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	780	PHE	0	0.018	-0.011	25.123	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	781	LYS	1	0.907	0.946	27.027	0.147	0.147	0.000	0.000	0.000	0.000
124	A	782	ASN	0	0.016	0.009	28.426	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	783	PHE	0	-0.062	-0.020	21.058	0.002	0.002	0.000	0.000	0.000	0.000
126	A	784	ILE	0	0.016	0.007	23.459	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	785	GLU	-1	-0.779	-0.870	24.184	-0.178	-0.178	0.000	0.000	0.000	0.000
128	A	786	LYS	1	0.822	0.905	25.944	0.145	0.145	0.000	0.000	0.000	0.000
129	A	787	VAL	0	-0.022	-0.015	19.505	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	788	GLU	-1	-0.790	-0.882	21.183	-0.289	-0.289	0.000	0.000	0.000	0.000
131	A	789	ALA	0	0.080	0.046	22.702	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	790	LEU	0	-0.153	-0.077	20.228	0.007	0.007	0.000	0.000	0.000	0.000
133	A	791	THR	0	-0.088	-0.069	17.429	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	792	LYS	1	0.882	0.949	19.858	0.258	0.258	0.000	0.000	0.000	0.000
135	A	793	GLU	-1	-0.828	-0.932	22.100	-0.255	-0.255	0.000	0.000	0.000	0.000
136	A	794	GLU	-1	-0.985	-0.973	16.700	-0.473	-0.473	0.000	0.000	0.000	0.000
137	A	795	LEU	0	-0.129	-0.079	14.830	-0.082	-0.082	0.000	0.000	0.000	0.000
138	A	796	GLU	-1	-0.877	-0.925	17.947	-0.267	-0.267	0.000	0.000	0.000	0.000
139	A	797	PHE	0	-0.088	-0.062	19.763	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	798	GLU	-1	-0.735	-0.809	21.038	-0.337	-0.337	0.000	0.000	0.000	0.000
141	A	799	VAL	0	-0.036	-0.033	23.218	0.001	0.001	0.000	0.000	0.000	0.000
142	A	800	PRO	0	-0.032	-0.017	24.671	0.001	0.001	0.000	0.000	0.000	0.000
143	A	801	PHE	0	0.017	0.015	26.996	0.016	0.016	0.000	0.000	0.000	0.000
144	A	802	ARG	1	0.791	0.876	30.276	0.131	0.131	0.000	0.000	0.000	0.000
145	A	803	ASP	-1	-0.910	-0.953	31.887	-0.114	-0.114	0.000	0.000	0.000	0.000
146	A	804	LEU	0	-0.032	-0.010	31.588	0.004	0.004	0.000	0.000	0.000	0.000
147	A	805	GLY	0	-0.016	-0.011	30.811	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	806	PHE	0	-0.025	-0.020	28.360	0.011	0.011	0.000	0.000	0.000	0.000
149	A	807	ASN	0	-0.028	-0.010	31.218	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	808	GLY	0	0.094	0.027	30.537	0.002	0.002	0.000	0.000	0.000	0.000
151	A	809	ALA	0	-0.015	-0.008	29.210	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	810	PRO	0	0.010	0.024	23.769	0.007	0.007	0.000	0.000	0.000	0.000
153	A	811	TYR	0	-0.081	-0.060	19.937	0.006	0.006	0.000	0.000	0.000	0.000
154	A	812	ARG	1	0.927	0.952	25.384	0.049	0.049	0.000	0.000	0.000	0.000
155	A	813	SER	0	-0.009	-0.007	28.655	0.009	0.009	0.000	0.000	0.000	0.000
156	A	814	THR	0	0.029	0.011	29.478	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	815	CYS	0	-0.084	-0.029	27.481	0.000	0.000	0.000	0.000	0.000	0.000
158	A	816	LEU	0	0.071	0.038	29.932	0.000	0.000	0.000	0.000	0.000	0.000
159	A	817	LEU	0	-0.014	0.004	24.990	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	818	GLN	0	0.039	-0.004	26.430	0.021	0.021	0.000	0.000	0.000	0.000
161	A	819	PRO	0	0.060	0.034	25.704	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	820	THR	0	-0.063	-0.055	22.367	0.007	0.007	0.000	0.000	0.000	0.000
163	A	821	SER	0	0.014	0.008	23.712	0.017	0.017	0.000	0.000	0.000	0.000
164	A	822	SER	0	-0.045	-0.052	19.656	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	823	ALA	0	-0.017	-0.016	19.247	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	824	LEU	0	0.012	0.028	21.076	0.032	0.032	0.000	0.000	0.000	0.000
167	A	825	VAL	0	-0.029	-0.027	20.326	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	826	ASN	0	0.005	-0.012	22.137	0.027	0.027	0.000	0.000	0.000	0.000
169	A	827	ALA	0	0.012	0.010	21.192	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	828	THR	0	0.024	-0.002	22.489	0.000	0.000	0.000	0.000	0.000	0.000
171	A	829	GLU	-1	-0.837	-0.880	24.800	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	830	TRP	0	-0.054	-0.045	16.105	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	831	PRO	0	-0.037	-0.025	18.702	0.025	0.025	0.000	0.000	0.000	0.000
174	A	832	PRO	0	0.023	0.024	17.067	0.010	0.010	0.000	0.000	0.000	0.000
175	A	833	PHE	0	0.018	0.019	19.567	0.002	0.002	0.000	0.000	0.000	0.000
176	A	834	VAL	0	0.033	0.005	16.348	0.000	0.000	0.000	0.000	0.000	0.000
177	A	835	VAL	0	-0.045	-0.003	17.502	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	836	THR	0	0.032	-0.006	15.304	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	837	LEU	0	0.013	0.011	17.717	0.008	0.008	0.000	0.000	0.000	0.000
180	A	838	ASP	-1	-0.853	-0.918	17.904	-0.467	-0.467	0.000	0.000	0.000	0.000
181	A	839	GLU	-1	-0.820	-0.898	13.366	-0.698	-0.698	0.000	0.000	0.000	0.000
182	A	840	VAL	0	-0.038	-0.010	17.877	0.019	0.019	0.000	0.000	0.000	0.000
183	A	841	GLU	-1	-0.835	-0.881	21.241	-0.202	-0.202	0.000	0.000	0.000	0.000
184	A	842	LEU	0	-0.005	0.004	23.407	0.014	0.014	0.000	0.000	0.000	0.000
185	A	843	ILE	0	-0.012	0.000	25.611	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	844	HIS	0	-0.020	-0.021	28.092	0.014	0.014	0.000	0.000	0.000	0.000
187	A	845	PHE	0	0.002	-0.001	30.638	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	846	GLU	-1	-0.728	-0.853	31.696	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	847	ARG	1	0.788	0.871	34.551	0.067	0.067	0.000	0.000	0.000	0.000
190	A	848	VAL	0	0.040	0.027	36.714	0.003	0.003	0.000	0.000	0.000	0.000
191	A	849	GLN	0	-0.030	-0.024	39.428	0.002	0.002	0.000	0.000	0.000	0.000
192	A	850	PHE	0	-0.019	-0.024	43.018	0.001	0.001	0.000	0.000	0.000	0.000
193	A	851	HIS	0	0.026	0.022	46.333	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	852	LEU	0	-0.021	0.011	39.329	0.002	0.002	0.000	0.000	0.000	0.000
195	A	853	LYS	1	0.918	0.953	42.236	0.045	0.045	0.000	0.000	0.000	0.000
196	A	854	ASN	0	-0.037	-0.015	37.158	0.000	0.000	0.000	0.000	0.000	0.000
197	A	855	PHE	0	0.031	0.034	33.337	0.005	0.005	0.000	0.000	0.000	0.000
198	A	856	ASP	-1	-0.803	-0.878	31.207	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	857	MET	0	0.000	0.008	27.397	0.002	0.002	0.000	0.000	0.000	0.000
200	A	858	VAL	0	0.020	0.006	25.891	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	859	ILE	0	-0.002	-0.006	21.901	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	860	VAL	0	0.009	0.005	22.509	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	861	TYR	0	-0.028	-0.020	17.661	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	862	LYS	1	0.906	0.927	18.672	0.342	0.342	0.000	0.000	0.000	0.000
205	A	863	ASP	-1	-0.798	-0.847	13.370	-0.451	-0.451	0.000	0.000	0.000	0.000
206	A	864	TYR	0	0.023	-0.036	16.910	0.004	0.004	0.000	0.000	0.000	0.000
207	A	865	SER	0	-0.066	-0.047	14.400	0.025	0.025	0.000	0.000	0.000	0.000
208	A	866	LYS	1	0.753	0.866	11.879	0.648	0.648	0.000	0.000	0.000	0.000
209	A	867	LYS	1	0.879	0.931	16.272	0.160	0.160	0.000	0.000	0.000	0.000
210	A	868	VAL	0	0.046	0.031	18.903	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	869	THR	0	0.012	0.019	19.894	0.013	0.013	0.000	0.000	0.000	0.000
212	A	870	MET	0	-0.038	0.003	21.909	0.004	0.004	0.000	0.000	0.000	0.000
213	A	871	ILE	0	-0.008	-0.002	25.262	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	872	ASN	0	-0.015	-0.020	27.722	0.007	0.007	0.000	0.000	0.000	0.000
215	A	873	ALA	0	-0.019	-0.025	30.922	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	874	ILE	0	0.018	0.033	30.360	0.002	0.002	0.000	0.000	0.000	0.000
217	A	875	PRO	0	-0.012	-0.016	34.460	0.005	0.005	0.000	0.000	0.000	0.000
218	A	876	VAL	0	0.016	-0.005	37.942	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	877	ALA	0	0.001	0.000	39.917	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	878	SER	0	0.007	0.002	35.190	0.000	0.000	0.000	0.000	0.000	0.000
221	A	879	LEU	0	-0.024	-0.002	35.797	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	880	ASP	-1	-0.820	-0.917	36.017	-0.096	-0.096	0.000	0.000	0.000	0.000
223	A	881	PRO	0	0.020	0.004	36.397	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	882	ILE	0	-0.008	0.000	30.726	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	883	LYS	1	0.795	0.910	32.372	0.087	0.087	0.000	0.000	0.000	0.000
226	A	884	GLU	-1	-0.932	-0.955	34.025	-0.119	-0.119	0.000	0.000	0.000	0.000
227	A	885	TRP	0	0.026	0.009	25.608	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	886	LEU	0	0.000	-0.008	27.795	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	887	ASN	0	-0.015	-0.003	30.047	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	888	SER	0	-0.075	-0.049	31.869	0.000	0.000	0.000	0.000	0.000	0.000
231	A	889	CYS	0	-0.111	-0.053	26.548	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	890	ASP	-1	-0.942	-0.962	27.097	-0.198	-0.198	0.000	0.000	0.000	0.000
233	A	891	LEU	0	-0.047	-0.014	23.868	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	892	LYS	1	0.862	0.906	26.920	0.194	0.194	0.000	0.000	0.000	0.000
235	A	893	TYR	0	0.010	-0.018	29.147	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	894	THR	0	0.017	0.025	31.629	0.004	0.004	0.000	0.000	0.000	0.000
237	A	895	GLU	-1	-0.841	-0.941	33.604	-0.097	-0.097	0.000	0.000	0.000	0.000
238	A	896	GLY	0	0.045	0.028	36.071	0.004	0.004	0.000	0.000	0.000	0.000
239	A	897	VAL	0	-0.030	-0.016	37.651	0.000	0.000	0.000	0.000	0.000	0.000
240	A	898	GLN	0	-0.073	-0.041	38.174	0.007	0.007	0.000	0.000	0.000	0.000
241	A	899	SER	0	0.040	-0.001	33.230	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	900	LEU	0	-0.003	0.012	31.197	0.008	0.008	0.000	0.000	0.000	0.000
243	A	901	ASN	0	-0.042	-0.028	28.982	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	902	TRP	0	0.085	0.011	25.558	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	903	THR	0	-0.035	-0.010	23.506	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	904	LYS	1	0.926	0.956	24.837	0.021	0.021	0.000	0.000	0.000	0.000
247	A	905	ILE	0	0.037	0.045	26.833	0.003	0.003	0.000	0.000	0.000	0.000
248	A	906	MET	0	0.031	0.026	21.183	0.002	0.002	0.000	0.000	0.000	0.000
249	A	907	LYS	1	0.772	0.865	22.472	0.015	0.015	0.000	0.000	0.000	0.000
250	A	908	THR	0	-0.008	-0.027	23.706	0.006	0.006	0.000	0.000	0.000	0.000
251	A	909	ILE	0	0.003	0.010	23.278	0.002	0.002	0.000	0.000	0.000	0.000
252	A	910	VAL	0	-0.056	-0.028	19.209	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	911	ASP	-1	-0.889	-0.916	21.862	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	912	ASP	-1	-0.853	-0.924	24.178	-0.063	-0.063	0.000	0.000	0.000	0.000
255	A	913	PRO	0	-0.005	-0.006	22.187	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	914	GLU	-1	-0.971	-0.967	25.150	-0.094	-0.094	0.000	0.000	0.000	0.000
257	A	915	GLY	0	0.098	0.035	27.893	0.001	0.001	0.000	0.000	0.000	0.000
258	A	916	PHE	0	-0.063	-0.017	26.807	0.004	0.004	0.000	0.000	0.000	0.000
259	A	917	PHE	0	-0.004	-0.019	24.911	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	918	GLU	-1	-0.961	-0.965	30.371	-0.064	-0.064	0.000	0.000	0.000	0.000
261	A	919	GLN	0	-0.149	-0.080	32.671	0.007	0.007	0.000	0.000	0.000	0.000
262	A	920	GLY	0	0.023	0.013	33.935	0.003	0.003	0.000	0.000	0.000	0.000
263	A	921	GLY	0	0.026	0.036	30.217	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	922	TRP	0	-0.037	-0.058	24.373	0.012	0.012	0.000	0.000	0.000	0.000
265	A	923	SER	0	-0.030	-0.017	30.700	0.003	0.003	0.000	0.000	0.000	0.000
266	A	924	PHE	0	-0.031	-0.016	29.986	0.004	0.004	0.000	0.000	0.000	0.000
267	A	925	LEU	0	-0.070	-0.023	29.643	0.004	0.004	0.000	0.000	0.000	0.000
268	A	926	GLU	-1	-0.944	-0.956	34.295	-0.107	-0.107	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:646:VAL)