FMO DATABASE

FMODB ID: 85QZY

Calculation Name: 1DEE-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DEE

Chain ID: B

ChEMBL ID:

UniProt ID: P02976

Base Structure: X-ray

Registration Date: 2023-06-26

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2295204.321267
FMO2-HF: Nuclear repulsion	2210180.078074
FMO2-HF: Total energy	-85024.243193
FMO2-MP2: Total energy	-85271.793694

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(B:501:GLN)

Summations of interaction energy for fragment #1(B:501:GLN)

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.
0.102	1.944	0.001	-0.7	-1.141	0.001

Interaction energy analysis for fragmet #1(B:501:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.013

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	B	503	GLN	0	-0.012	-0.003	3.872	-0.701	0.721	0.002	-0.590	-0.834	0.001
4	B	504	LEU	0	-0.019	-0.008	5.966	0.239	0.239	0.000	0.000	0.000	0.000
5	B	505	VAL	0	0.019	0.005	9.711	0.010	0.010	0.000	0.000	0.000	0.000
6	B	506	GLU	-1	-0.786	-0.881	12.095	-0.437	-0.437	0.000	0.000	0.000	0.000
7	B	507	SER	0	-0.016	-0.018	15.671	0.045	0.045	0.000	0.000	0.000	0.000
8	B	508	GLY	0	0.034	0.009	18.699	-0.010	-0.010	0.000	0.000	0.000	0.000
9	B	509	GLY	0	0.008	0.008	21.539	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	510	GLY	0	-0.005	-0.006	23.187	0.017	0.017	0.000	0.000	0.000	0.000
11	B	511	VAL	0	-0.014	-0.011	26.495	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	512	VAL	0	-0.026	-0.006	30.055	0.010	0.010	0.000	0.000	0.000	0.000
13	B	513	GLN	0	0.019	0.016	32.712	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	514	PRO	0	0.028	-0.010	35.415	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	515	GLY	0	-0.029	-0.002	36.785	0.006	0.006	0.000	0.000	0.000	0.000
16	B	516	LYS	1	0.875	0.938	33.988	0.063	0.063	0.000	0.000	0.000	0.000
17	B	517	SER	0	0.001	-0.018	31.801	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	518	LEU	0	-0.043	-0.015	26.022	0.006	0.006	0.000	0.000	0.000	0.000
19	B	519	ARG	1	0.870	0.937	23.594	0.092	0.092	0.000	0.000	0.000	0.000
20	B	520	LEU	0	0.015	0.031	20.752	0.006	0.006	0.000	0.000	0.000	0.000
21	B	521	SER	0	0.010	-0.016	19.230	0.014	0.014	0.000	0.000	0.000	0.000
22	B	522	CYS	0	-0.092	-0.038	14.228	0.003	0.003	0.000	0.000	0.000	0.000
23	B	523	ALA	0	0.032	0.046	12.678	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	524	ALA	0	0.008	-0.004	10.129	-0.096	-0.096	0.000	0.000	0.000	0.000
25	B	525	SER	0	-0.011	-0.009	6.474	0.210	0.210	0.000	0.000	0.000	0.000
26	B	526	GLY	0	0.065	0.022	3.949	-0.863	-0.716	0.001	-0.093	-0.055	0.000
27	B	527	PHE	0	-0.031	-0.019	4.575	0.653	0.813	-0.001	-0.012	-0.146	0.000
28	B	528	THR	0	0.038	0.016	7.694	0.030	0.030	0.000	0.000	0.000	0.000
29	B	529	PHE	0	0.048	0.032	11.496	-0.029	-0.029	0.000	0.000	0.000	0.000
30	B	530	SER	0	0.019	0.003	12.916	-0.019	-0.019	0.000	0.000	0.000	0.000
31	B	531	GLY	0	-0.017	0.001	14.645	0.024	0.024	0.000	0.000	0.000	0.000
32	B	532	TYR	0	-0.037	-0.018	11.185	-0.056	-0.056	0.000	0.000	0.000	0.000
33	B	533	GLY	0	0.027	0.018	15.580	0.027	0.027	0.000	0.000	0.000	0.000
34	B	534	MET	0	-0.046	-0.012	12.783	-0.078	-0.078	0.000	0.000	0.000	0.000
35	B	535	HIS	0	0.045	0.009	16.640	0.062	0.062	0.000	0.000	0.000	0.000
36	B	536	TRP	0	0.008	-0.003	17.426	-0.039	-0.039	0.000	0.000	0.000	0.000
37	B	537	VAL	0	-0.026	-0.012	18.680	0.022	0.022	0.000	0.000	0.000	0.000
38	B	538	ARG	1	0.795	0.871	20.038	0.184	0.184	0.000	0.000	0.000	0.000
39	B	539	GLN	0	0.013	0.013	21.037	-0.029	-0.029	0.000	0.000	0.000	0.000
40	B	540	ALA	0	0.037	0.030	23.652	0.009	0.009	0.000	0.000	0.000	0.000
41	B	541	PRO	0	0.023	-0.007	26.644	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	542	GLY	0	0.030	0.032	26.777	0.010	0.010	0.000	0.000	0.000	0.000
43	B	543	LYS	1	0.848	0.921	26.871	0.201	0.201	0.000	0.000	0.000	0.000
44	B	544	GLY	0	0.063	0.031	24.983	-0.019	-0.019	0.000	0.000	0.000	0.000
45	B	545	LEU	0	-0.006	-0.005	19.182	0.010	0.010	0.000	0.000	0.000	0.000
46	B	546	GLU	-1	-0.792	-0.855	23.343	-0.183	-0.183	0.000	0.000	0.000	0.000
47	B	547	TRP	0	-0.005	-0.007	21.359	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	548	VAL	0	-0.014	-0.005	22.965	0.025	0.025	0.000	0.000	0.000	0.000
49	B	549	ALA	0	0.026	-0.005	23.019	0.027	0.027	0.000	0.000	0.000	0.000
50	B	550	LEU	0	-0.037	0.008	21.127	-0.031	-0.031	0.000	0.000	0.000	0.000
51	B	551	ILE	0	-0.009	-0.013	20.173	0.033	0.033	0.000	0.000	0.000	0.000
52	B	552	SER	0	0.000	-0.014	20.391	-0.033	-0.033	0.000	0.000	0.000	0.000
53	B	553	TYR	0	-0.012	-0.020	18.379	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	554	ASP	-1	-0.743	-0.826	19.492	-0.102	-0.102	0.000	0.000	0.000	0.000
55	B	555	GLU	-1	-0.882	-0.941	22.067	-0.080	-0.080	0.000	0.000	0.000	0.000
56	B	556	SER	0	-0.021	-0.015	24.039	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	557	ASN	0	-0.009	0.003	25.750	0.002	0.002	0.000	0.000	0.000	0.000
58	B	558	LYS	1	0.858	0.911	25.161	0.117	0.117	0.000	0.000	0.000	0.000
59	B	559	TYR	0	-0.031	-0.012	25.814	0.010	0.010	0.000	0.000	0.000	0.000
60	B	560	TYR	0	0.027	0.008	26.175	-0.014	-0.014	0.000	0.000	0.000	0.000
61	B	561	ALA	0	0.072	0.052	27.711	0.006	0.006	0.000	0.000	0.000	0.000
62	B	562	ASP	-1	-0.845	-0.925	29.314	-0.129	-0.129	0.000	0.000	0.000	0.000
63	B	563	SER	0	-0.040	-0.024	29.835	0.011	0.011	0.000	0.000	0.000	0.000
64	B	564	VAL	0	-0.007	-0.012	27.709	0.008	0.008	0.000	0.000	0.000	0.000
65	B	565	LYS	1	0.881	0.933	31.136	0.124	0.124	0.000	0.000	0.000	0.000
66	B	566	GLY	0	-0.008	0.006	32.587	0.006	0.006	0.000	0.000	0.000	0.000
67	B	567	ARG	1	0.730	0.834	31.895	0.132	0.132	0.000	0.000	0.000	0.000
68	B	568	PHE	0	0.010	-0.009	26.923	0.004	0.004	0.000	0.000	0.000	0.000
69	B	569	THR	0	-0.047	-0.033	28.199	0.009	0.009	0.000	0.000	0.000	0.000
70	B	570	ILE	0	-0.002	0.018	20.783	0.002	0.002	0.000	0.000	0.000	0.000
71	B	571	SER	0	-0.032	-0.024	23.203	0.018	0.018	0.000	0.000	0.000	0.000
72	B	572	ARG	1	0.790	0.886	16.313	0.183	0.183	0.000	0.000	0.000	0.000
73	B	573	ASP	-1	-0.714	-0.806	19.214	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	574	ASN	0	-0.003	-0.029	17.482	-0.031	-0.031	0.000	0.000	0.000	0.000
75	B	575	SER	0	-0.083	-0.053	17.389	0.021	0.021	0.000	0.000	0.000	0.000
76	B	576	LYS	1	0.851	0.909	16.506	0.023	0.023	0.000	0.000	0.000	0.000
77	B	577	ASN	0	-0.011	0.008	12.139	-0.029	-0.029	0.000	0.000	0.000	0.000
78	B	578	THR	0	0.016	0.006	13.437	-0.060	-0.060	0.000	0.000	0.000	0.000
79	B	579	LEU	0	-0.007	0.002	16.083	0.024	0.024	0.000	0.000	0.000	0.000
80	B	580	TYR	0	0.007	-0.017	17.968	0.011	0.011	0.000	0.000	0.000	0.000
81	B	581	LEU	0	0.016	0.004	21.225	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	582	GLN	0	0.025	0.033	23.747	0.008	0.008	0.000	0.000	0.000	0.000
83	B	583	MET	0	-0.019	-0.001	25.656	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	584	ASN	0	0.050	0.018	29.121	0.014	0.014	0.000	0.000	0.000	0.000
85	B	585	SER	0	0.015	0.010	32.933	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	586	LEU	0	-0.013	0.014	29.407	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	587	ARG	1	0.874	0.908	33.252	0.127	0.127	0.000	0.000	0.000	0.000
88	B	588	ALA	0	0.054	0.027	33.173	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	589	GLU	-1	-0.814	-0.900	32.778	-0.125	-0.125	0.000	0.000	0.000	0.000
90	B	590	ASP	-1	-0.770	-0.830	29.348	-0.150	-0.150	0.000	0.000	0.000	0.000
91	B	591	THR	0	-0.007	0.006	28.082	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	592	ALA	0	-0.011	-0.011	24.756	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	593	VAL	0	0.020	0.023	19.185	0.016	0.016	0.000	0.000	0.000	0.000
94	B	594	TYR	0	-0.028	-0.038	20.608	-0.014	-0.014	0.000	0.000	0.000	0.000
95	B	595	TYR	0	0.025	0.000	15.496	0.007	0.007	0.000	0.000	0.000	0.000
96	B	597	ALA	0	0.002	-0.007	12.802	-0.089	-0.089	0.000	0.000	0.000	0.000
97	B	598	LYS	1	0.836	0.909	9.257	0.917	0.917	0.000	0.000	0.000	0.000
98	B	599	VAL	0	0.016	0.014	12.883	-0.070	-0.070	0.000	0.000	0.000	0.000
99	B	600	LYS	1	0.866	0.929	9.709	1.154	1.154	0.000	0.000	0.000	0.000
100	B	601	PHE	0	0.026	-0.006	13.582	0.006	0.006	0.000	0.000	0.000	0.000
101	B	602	TYR	0	-0.004	-0.010	16.305	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	603	ASP	-1	-0.796	-0.881	19.409	-0.220	-0.220	0.000	0.000	0.000	0.000
103	B	604	PRO	0	-0.026	-0.016	21.143	-0.027	-0.027	0.000	0.000	0.000	0.000
104	B	605	THR	0	-0.071	-0.048	22.774	-0.013	-0.013	0.000	0.000	0.000	0.000
105	B	606	ALA	0	-0.037	0.001	17.449	-0.031	-0.031	0.000	0.000	0.000	0.000
106	B	607	PRO	0	-0.005	0.006	15.919	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	608	ASN	0	0.026	-0.016	14.506	-0.051	-0.051	0.000	0.000	0.000	0.000
108	B	609	ASP	-1	-0.795	-0.880	10.275	-1.101	-1.101	0.000	0.000	0.000	0.000
109	B	610	TYR	0	-0.015	0.000	4.610	-0.056	0.057	-0.001	-0.005	-0.106	0.000
110	B	611	TRP	0	-0.005	-0.027	9.082	0.268	0.268	0.000	0.000	0.000	0.000
111	B	612	GLY	0	0.040	0.025	9.636	-0.160	-0.160	0.000	0.000	0.000	0.000
112	B	613	GLN	0	-0.050	-0.027	10.769	-0.061	-0.061	0.000	0.000	0.000	0.000
113	B	614	GLY	0	-0.010	0.000	12.952	0.032	0.032	0.000	0.000	0.000	0.000
114	B	615	THR	0	-0.044	-0.031	16.425	0.045	0.045	0.000	0.000	0.000	0.000
115	B	616	LEU	0	-0.021	0.002	19.484	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	617	VAL	0	0.005	0.013	22.901	0.017	0.017	0.000	0.000	0.000	0.000
117	B	618	THR	0	-0.048	-0.034	25.847	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	619	VAL	0	0.000	0.007	29.350	0.010	0.010	0.000	0.000	0.000	0.000
119	B	620	SER	0	-0.016	-0.038	32.471	0.000	0.000	0.000	0.000	0.000	0.000
120	B	621	SER	0	0.030	0.002	35.702	0.002	0.002	0.000	0.000	0.000	0.000
121	B	622	GLY	0	-0.002	0.014	38.628	0.005	0.005	0.000	0.000	0.000	0.000
122	B	623	SER	0	0.019	-0.001	37.138	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	624	ALA	0	-0.011	-0.002	33.144	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	625	SER	0	0.025	0.002	34.814	0.005	0.005	0.000	0.000	0.000	0.000
125	B	626	ALA	0	0.008	0.007	35.018	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	627	PRO	0	-0.033	-0.001	34.384	0.000	0.000	0.000	0.000	0.000	0.000
127	B	628	THR	0	0.015	0.004	37.214	0.006	0.006	0.000	0.000	0.000	0.000
128	B	629	LEU	0	-0.013	-0.002	37.265	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	630	PHE	0	-0.003	-0.001	41.088	0.005	0.005	0.000	0.000	0.000	0.000
130	B	631	PRO	0	0.028	0.021	42.945	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	632	LEU	0	-0.047	-0.021	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	633	VAL	0	0.042	0.011	45.588	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	634	SER	0	0.001	0.013	48.282	0.000	0.000	0.000	0.000	0.000	0.000
134	B	635	CYS	0	-0.027	-0.030	49.829	0.002	0.002	0.000	0.000	0.000	0.000
135	B	636	GLU	-1	-0.892	-0.940	53.469	-0.041	-0.041	0.000	0.000	0.000	0.000
136	B	637	ASN	0	0.009	0.023	50.971	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	638	SER	0	-0.023	-0.016	48.763	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	639	ASN	0	0.014	-0.008	50.984	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	640	PRO	0	-0.038	-0.003	52.641	0.001	0.001	0.000	0.000	0.000	0.000
140	B	641	SER	0	0.014	-0.005	47.391	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	642	SER	0	0.014	0.006	47.516	0.003	0.003	0.000	0.000	0.000	0.000
142	B	643	THR	0	-0.083	-0.033	43.138	0.000	0.000	0.000	0.000	0.000	0.000
143	B	644	VAL	0	0.048	0.041	46.303	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	645	ALA	0	-0.001	-0.005	44.248	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	646	VAL	0	0.017	0.024	43.029	0.002	0.002	0.000	0.000	0.000	0.000
146	B	647	GLY	0	0.019	-0.017	40.987	-0.005	-0.005	0.000	0.000	0.000	0.000
147	B	648	CYS	0	-0.084	-0.002	38.336	0.002	0.002	0.000	0.000	0.000	0.000
148	B	649	LEU	0	0.011	0.017	38.961	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	650	ALA	0	0.034	0.022	36.154	0.005	0.005	0.000	0.000	0.000	0.000
150	B	651	GLN	0	-0.009	-0.031	38.033	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	652	ASP	-1	-0.784	-0.887	39.331	-0.060	-0.060	0.000	0.000	0.000	0.000
152	B	653	PHE	0	-0.028	0.014	31.955	0.004	0.004	0.000	0.000	0.000	0.000
153	B	654	LEU	0	-0.009	0.005	32.862	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	655	PRO	0	0.044	0.014	28.248	0.009	0.009	0.000	0.000	0.000	0.000
155	B	656	ASP	-1	-0.812	-0.893	28.521	-0.137	-0.137	0.000	0.000	0.000	0.000
156	B	657	SER	0	-0.042	-0.035	26.303	-0.012	-0.012	0.000	0.000	0.000	0.000
157	B	658	ILE	0	0.019	0.022	27.564	0.013	0.013	0.000	0.000	0.000	0.000
158	B	659	THR	0	-0.044	-0.024	26.734	-0.012	-0.012	0.000	0.000	0.000	0.000
159	B	660	PHE	0	0.025	0.003	29.171	0.010	0.010	0.000	0.000	0.000	0.000
160	B	661	SER	0	-0.029	-0.004	31.005	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	662	TRP	0	0.041	0.003	33.310	0.004	0.004	0.000	0.000	0.000	0.000
162	B	663	LYS	1	0.802	0.894	33.893	0.034	0.034	0.000	0.000	0.000	0.000
163	B	664	TYR	0	0.056	0.026	38.919	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	665	LYS	1	0.863	0.925	42.400	0.026	0.026	0.000	0.000	0.000	0.000
165	B	666	ASN	0	-0.017	0.017	42.672	0.001	0.001	0.000	0.000	0.000	0.000
166	B	667	ASN	0	-0.021	-0.011	38.761	0.000	0.000	0.000	0.000	0.000	0.000
167	B	668	SER	0	-0.002	-0.016	38.152	0.001	0.001	0.000	0.000	0.000	0.000
168	B	669	ASP	-1	-0.814	-0.909	33.889	-0.043	-0.043	0.000	0.000	0.000	0.000
169	B	670	ILE	0	0.000	0.013	36.419	0.000	0.000	0.000	0.000	0.000	0.000
170	B	671	SER	0	0.016	-0.007	34.071	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	672	SER	0	-0.048	-0.022	34.416	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	673	THR	0	0.013	0.006	33.674	0.000	0.000	0.000	0.000	0.000	0.000
173	B	674	ARG	1	0.923	0.960	32.655	0.112	0.112	0.000	0.000	0.000	0.000
174	B	675	GLY	0	0.021	0.026	32.137	0.009	0.009	0.000	0.000	0.000	0.000
175	B	676	PHE	0	-0.044	-0.017	32.345	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	677	PRO	0	0.007	-0.007	30.118	0.003	0.003	0.000	0.000	0.000	0.000
177	B	678	SER	0	-0.020	-0.033	30.696	0.011	0.011	0.000	0.000	0.000	0.000
178	B	679	VAL	0	-0.029	-0.009	32.813	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	680	LEU	0	0.019	0.012	34.191	0.006	0.006	0.000	0.000	0.000	0.000
180	B	681	ARG	1	0.949	0.984	36.293	0.076	0.076	0.000	0.000	0.000	0.000
181	B	682	GLY	0	0.007	0.000	39.797	0.005	0.005	0.000	0.000	0.000	0.000
182	B	683	GLY	0	0.018	0.008	37.242	0.004	0.004	0.000	0.000	0.000	0.000
183	B	684	LYS	1	0.799	0.916	36.197	0.062	0.062	0.000	0.000	0.000	0.000
184	B	685	TYR	0	-0.005	-0.013	31.473	-0.008	-0.008	0.000	0.000	0.000	0.000
185	B	686	ALA	0	-0.023	-0.012	35.768	0.008	0.008	0.000	0.000	0.000	0.000
186	B	687	ALA	0	0.027	0.019	33.584	-0.008	-0.008	0.000	0.000	0.000	0.000
187	B	688	THR	0	0.005	0.002	35.590	0.009	0.009	0.000	0.000	0.000	0.000
188	B	689	SER	0	-0.037	-0.016	35.005	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	690	GLN	0	0.015	-0.016	36.628	0.000	0.000	0.000	0.000	0.000	0.000
190	B	691	VAL	0	0.021	0.015	37.607	-0.004	-0.004	0.000	0.000	0.000	0.000
191	B	692	LEU	0	-0.015	0.003	39.456	0.001	0.001	0.000	0.000	0.000	0.000
192	B	693	LEU	0	0.035	0.031	41.507	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	694	PRO	0	0.006	-0.004	43.550	0.000	0.000	0.000	0.000	0.000	0.000
194	B	695	SER	0	0.025	-0.024	46.328	0.002	0.002	0.000	0.000	0.000	0.000
195	B	696	LYS	1	0.916	0.974	49.560	0.047	0.047	0.000	0.000	0.000	0.000
196	B	697	ASP	-1	-0.848	-0.914	51.180	-0.033	-0.033	0.000	0.000	0.000	0.000
197	B	698	VAL	0	-0.084	-0.059	47.616	0.002	0.002	0.000	0.000	0.000	0.000
198	B	699	ALA	0	-0.026	0.001	49.009	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	700	GLN	0	0.056	0.036	49.561	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	701	GLY	0	0.007	0.009	50.870	0.001	0.001	0.000	0.000	0.000	0.000
201	B	702	THR	0	-0.020	-0.014	51.327	0.000	0.000	0.000	0.000	0.000	0.000
202	B	703	ASN	0	-0.019	-0.005	46.582	0.001	0.001	0.000	0.000	0.000	0.000
203	B	704	GLU	-1	-0.793	-0.899	49.567	-0.026	-0.026	0.000	0.000	0.000	0.000
204	B	705	HIS	0	-0.042	-0.025	45.938	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	706	VAL	0	0.002	0.016	42.339	0.001	0.001	0.000	0.000	0.000	0.000
206	B	707	VAL	0	0.016	-0.001	40.404	0.000	0.000	0.000	0.000	0.000	0.000
207	B	709	LYS	1	0.842	0.891	35.236	0.033	0.033	0.000	0.000	0.000	0.000
208	B	710	VAL	0	-0.008	-0.011	33.029	-0.007	-0.007	0.000	0.000	0.000	0.000
209	B	711	GLN	0	0.027	0.008	28.479	0.011	0.011	0.000	0.000	0.000	0.000
210	B	712	HIS	0	0.019	-0.021	29.897	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	713	PRO	0	0.003	0.008	26.936	0.009	0.009	0.000	0.000	0.000	0.000
212	B	714	ASN	0	-0.036	-0.005	29.515	0.010	0.010	0.000	0.000	0.000	0.000
213	B	715	GLY	0	0.018	0.012	32.700	0.005	0.005	0.000	0.000	0.000	0.000
214	B	716	ASN	0	0.053	0.023	30.887	-0.009	-0.009	0.000	0.000	0.000	0.000
215	B	717	LYS	1	0.830	0.918	34.316	0.045	0.045	0.000	0.000	0.000	0.000
216	B	718	GLU	-1	-0.795	-0.888	36.888	-0.031	-0.031	0.000	0.000	0.000	0.000
217	B	719	LYS	1	0.846	0.911	39.544	0.043	0.043	0.000	0.000	0.000	0.000
218	B	720	ASP	-1	-0.815	-0.895	42.341	-0.033	-0.033	0.000	0.000	0.000	0.000
219	B	721	VAL	0	-0.047	-0.036	42.421	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	722	PRO	0	-0.004	-0.008	45.590	0.000	0.000	0.000	0.000	0.000	0.000
221	B	723	LEU	0	-0.029	-0.006	45.537	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:501:GLN)