FMO DATABASE

FMODB ID: G6VK1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2299212.6967
FMO2-HF: Nuclear repulsion	2214189.118083
FMO2-HF: Total energy	-85023.578617
FMO2-MP2: Total energy	-85271.130978

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.
-0.27	1.615	-0.006	-0.644	-1.234	0.002

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 : 0.007 / q_NPA : -0.015

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	-0.015	-0.006	3.794	-0.471	0.977	-0.005	-0.540	-0.903	0.002
4	B	504	LEU	0	-0.016	-0.013	5.838	0.255	0.255	0.000	0.000	0.000	0.000
5	B	505	VAL	0	0.011	0.001	9.505	0.031	0.031	0.000	0.000	0.000	0.000
6	B	506	GLU	-1	-0.768	-0.872	11.932	-0.503	-0.503	0.000	0.000	0.000	0.000
7	B	507	SER	0	-0.003	-0.023	15.510	0.043	0.043	0.000	0.000	0.000	0.000
8	B	508	GLY	0	0.048	0.017	18.491	-0.008	-0.008	0.000	0.000	0.000	0.000
9	B	509	GLY	0	-0.015	-0.003	21.386	0.006	0.006	0.000	0.000	0.000	0.000
10	B	510	GLY	0	0.026	0.006	23.145	0.015	0.015	0.000	0.000	0.000	0.000
11	B	511	VAL	0	-0.021	-0.008	26.408	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	512	VAL	0	-0.025	-0.014	29.873	0.010	0.010	0.000	0.000	0.000	0.000
13	B	513	GLN	0	-0.024	-0.005	32.215	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	514	PRO	0	0.038	0.000	35.050	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	515	GLY	0	-0.041	-0.002	36.263	0.006	0.006	0.000	0.000	0.000	0.000
16	B	516	LYS	1	0.923	0.961	33.581	0.073	0.073	0.000	0.000	0.000	0.000
17	B	517	SER	0	0.000	-0.014	31.425	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	518	LEU	0	-0.037	-0.013	25.971	0.006	0.006	0.000	0.000	0.000	0.000
19	B	519	ARG	1	0.890	0.952	23.143	0.115	0.115	0.000	0.000	0.000	0.000
20	B	520	LEU	0	-0.006	0.016	20.300	0.008	0.008	0.000	0.000	0.000	0.000
21	B	521	SER	0	0.002	-0.015	18.029	0.015	0.015	0.000	0.000	0.000	0.000
22	B	522	CYS	0	-0.077	-0.019	13.930	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	523	ALA	0	0.008	0.022	12.200	0.014	0.014	0.000	0.000	0.000	0.000
24	B	524	ALA	0	0.019	0.005	9.652	-0.107	-0.107	0.000	0.000	0.000	0.000
25	B	525	SER	0	-0.006	-0.005	6.243	0.201	0.201	0.000	0.000	0.000	0.000
26	B	526	GLY	0	0.052	0.023	3.644	-0.996	-0.872	0.001	-0.083	-0.042	0.000
27	B	527	PHE	0	-0.009	-0.011	4.385	0.779	0.951	-0.001	-0.014	-0.157	0.000
28	B	528	THR	0	0.030	0.016	7.446	0.033	0.033	0.000	0.000	0.000	0.000
29	B	529	PHE	0	0.021	0.023	11.057	-0.018	-0.018	0.000	0.000	0.000	0.000
30	B	530	SER	0	0.022	-0.006	12.545	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	531	GLY	0	-0.005	0.008	14.401	0.021	0.021	0.000	0.000	0.000	0.000
32	B	532	TYR	0	-0.046	-0.015	11.076	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	533	GLY	0	0.046	0.031	15.379	0.028	0.028	0.000	0.000	0.000	0.000
34	B	534	MET	0	-0.059	-0.021	12.432	-0.079	-0.079	0.000	0.000	0.000	0.000
35	B	535	HIS	0	0.078	0.020	16.419	0.072	0.072	0.000	0.000	0.000	0.000
36	B	536	TRP	0	0.001	0.004	17.165	-0.054	-0.054	0.000	0.000	0.000	0.000
37	B	537	VAL	0	-0.028	-0.014	18.353	0.032	0.032	0.000	0.000	0.000	0.000
38	B	538	ARG	1	0.796	0.873	19.596	0.197	0.197	0.000	0.000	0.000	0.000
39	B	539	GLN	0	0.026	0.022	20.499	-0.028	-0.028	0.000	0.000	0.000	0.000
40	B	540	ALA	0	0.011	0.012	23.156	0.009	0.009	0.000	0.000	0.000	0.000
41	B	541	PRO	0	0.027	-0.010	25.953	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	542	GLY	0	0.007	0.018	25.976	0.013	0.013	0.000	0.000	0.000	0.000
43	B	543	LYS	1	0.908	0.952	26.470	0.203	0.203	0.000	0.000	0.000	0.000
44	B	544	GLY	0	0.031	0.015	24.780	-0.020	-0.020	0.000	0.000	0.000	0.000
45	B	545	LEU	0	-0.009	-0.003	18.918	0.010	0.010	0.000	0.000	0.000	0.000
46	B	546	GLU	-1	-0.814	-0.887	22.848	-0.201	-0.201	0.000	0.000	0.000	0.000
47	B	547	TRP	0	-0.013	-0.011	21.210	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	548	VAL	0	-0.010	-0.008	22.667	0.028	0.028	0.000	0.000	0.000	0.000
49	B	549	ALA	0	0.012	-0.006	22.587	0.029	0.029	0.000	0.000	0.000	0.000
50	B	550	LEU	0	-0.018	0.017	20.945	-0.035	-0.035	0.000	0.000	0.000	0.000
51	B	551	ILE	0	-0.021	-0.008	19.957	0.036	0.036	0.000	0.000	0.000	0.000
52	B	552	SER	0	-0.003	-0.025	20.202	-0.036	-0.036	0.000	0.000	0.000	0.000
53	B	553	TYR	0	-0.019	-0.022	18.075	0.002	0.002	0.000	0.000	0.000	0.000
54	B	554	ASP	-1	-0.754	-0.832	19.427	-0.120	-0.120	0.000	0.000	0.000	0.000
55	B	555	GLU	-1	-0.924	-0.971	22.045	-0.103	-0.103	0.000	0.000	0.000	0.000
56	B	556	SER	0	-0.022	-0.015	24.018	0.003	0.003	0.000	0.000	0.000	0.000
57	B	557	ASN	0	-0.020	0.000	25.611	0.004	0.004	0.000	0.000	0.000	0.000
58	B	558	LYS	1	0.881	0.929	24.856	0.129	0.129	0.000	0.000	0.000	0.000
59	B	559	TYR	0	-0.026	-0.008	25.614	0.012	0.012	0.000	0.000	0.000	0.000
60	B	560	TYR	0	0.024	0.011	25.855	-0.018	-0.018	0.000	0.000	0.000	0.000
61	B	561	ALA	0	0.052	0.036	27.103	0.008	0.008	0.000	0.000	0.000	0.000
62	B	562	ASP	-1	-0.826	-0.917	28.849	-0.141	-0.141	0.000	0.000	0.000	0.000
63	B	563	SER	0	-0.027	-0.007	30.100	0.010	0.010	0.000	0.000	0.000	0.000
64	B	564	VAL	0	0.012	-0.005	27.361	0.008	0.008	0.000	0.000	0.000	0.000
65	B	565	LYS	1	0.867	0.939	30.767	0.135	0.135	0.000	0.000	0.000	0.000
66	B	566	GLY	0	0.002	0.007	32.418	0.007	0.007	0.000	0.000	0.000	0.000
67	B	567	ARG	1	0.714	0.830	31.498	0.148	0.148	0.000	0.000	0.000	0.000
68	B	568	PHE	0	0.021	-0.020	26.308	0.002	0.002	0.000	0.000	0.000	0.000
69	B	569	THR	0	-0.026	-0.017	27.670	0.011	0.011	0.000	0.000	0.000	0.000
70	B	570	ILE	0	-0.007	0.014	20.696	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	571	SER	0	-0.023	-0.025	22.742	0.021	0.021	0.000	0.000	0.000	0.000
72	B	572	ARG	1	0.803	0.899	16.075	0.225	0.225	0.000	0.000	0.000	0.000
73	B	573	ASP	-1	-0.761	-0.854	18.746	-0.041	-0.041	0.000	0.000	0.000	0.000
74	B	574	ASN	0	0.007	-0.029	16.965	-0.041	-0.041	0.000	0.000	0.000	0.000
75	B	575	SER	0	-0.017	-0.007	16.421	0.010	0.010	0.000	0.000	0.000	0.000
76	B	576	LYS	1	0.879	0.944	16.331	0.045	0.045	0.000	0.000	0.000	0.000
77	B	577	ASN	0	-0.017	0.000	11.961	-0.031	-0.031	0.000	0.000	0.000	0.000
78	B	578	THR	0	-0.017	-0.008	13.161	-0.064	-0.064	0.000	0.000	0.000	0.000
79	B	579	LEU	0	-0.012	0.005	15.775	0.028	0.028	0.000	0.000	0.000	0.000
80	B	580	TYR	0	-0.003	-0.030	17.719	0.006	0.006	0.000	0.000	0.000	0.000
81	B	581	LEU	0	0.031	0.012	20.963	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	582	GLN	0	-0.028	-0.005	23.546	0.008	0.008	0.000	0.000	0.000	0.000
83	B	583	MET	0	-0.016	0.004	24.807	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	584	ASN	0	0.060	0.023	28.691	0.013	0.013	0.000	0.000	0.000	0.000
85	B	585	SER	0	0.009	0.000	32.450	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	586	LEU	0	-0.021	0.007	28.767	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	587	ARG	1	0.868	0.891	32.895	0.140	0.140	0.000	0.000	0.000	0.000
88	B	588	ALA	0	0.040	0.007	32.757	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	589	GLU	-1	-0.830	-0.892	32.280	-0.138	-0.138	0.000	0.000	0.000	0.000
90	B	590	ASP	-1	-0.765	-0.816	28.765	-0.166	-0.166	0.000	0.000	0.000	0.000
91	B	591	THR	0	0.036	0.028	27.583	-0.009	-0.009	0.000	0.000	0.000	0.000
92	B	592	ALA	0	-0.019	-0.014	24.320	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	593	VAL	0	-0.003	0.017	18.725	0.017	0.017	0.000	0.000	0.000	0.000
94	B	594	TYR	0	-0.053	-0.051	20.056	-0.012	-0.012	0.000	0.000	0.000	0.000
95	B	595	TYR	0	0.026	0.012	15.221	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	597	ALA	0	-0.006	-0.018	12.781	-0.097	-0.097	0.000	0.000	0.000	0.000
97	B	598	LYS	1	0.848	0.911	8.680	1.016	1.016	0.000	0.000	0.000	0.000
98	B	599	VAL	0	0.014	0.016	12.590	-0.042	-0.042	0.000	0.000	0.000	0.000
99	B	600	LYS	1	0.885	0.943	10.038	1.058	1.058	0.000	0.000	0.000	0.000
100	B	601	PHE	0	0.006	-0.019	13.575	0.014	0.014	0.000	0.000	0.000	0.000
101	B	602	TYR	0	-0.010	-0.002	16.174	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	603	ASP	-1	-0.787	-0.879	19.131	-0.226	-0.226	0.000	0.000	0.000	0.000
103	B	604	PRO	0	-0.011	-0.008	20.767	-0.032	-0.032	0.000	0.000	0.000	0.000
104	B	605	THR	0	-0.080	-0.052	22.550	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	606	ALA	0	-0.049	-0.005	17.119	-0.032	-0.032	0.000	0.000	0.000	0.000
106	B	607	PRO	0	0.002	0.008	15.465	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	608	ASN	0	0.026	-0.012	14.343	-0.043	-0.043	0.000	0.000	0.000	0.000
108	B	609	ASP	-1	-0.794	-0.893	10.318	-1.135	-1.135	0.000	0.000	0.000	0.000
109	B	610	TYR	0	-0.010	0.005	4.429	-0.698	-0.557	-0.001	-0.007	-0.132	0.000
110	B	611	TRP	0	-0.003	-0.020	9.065	0.255	0.255	0.000	0.000	0.000	0.000
111	B	612	GLY	0	0.057	0.035	9.607	-0.161	-0.161	0.000	0.000	0.000	0.000
112	B	613	GLN	0	-0.042	-0.027	10.672	-0.056	-0.056	0.000	0.000	0.000	0.000
113	B	614	GLY	0	0.006	-0.002	12.918	0.037	0.037	0.000	0.000	0.000	0.000
114	B	615	THR	0	-0.065	-0.024	16.280	0.047	0.047	0.000	0.000	0.000	0.000
115	B	616	LEU	0	-0.013	0.000	19.306	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	617	VAL	0	-0.006	0.011	22.660	0.018	0.018	0.000	0.000	0.000	0.000
117	B	618	THR	0	-0.021	-0.014	25.501	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	619	VAL	0	0.007	0.005	28.739	0.010	0.010	0.000	0.000	0.000	0.000
119	B	620	SER	0	-0.033	-0.038	31.782	0.001	0.001	0.000	0.000	0.000	0.000
120	B	621	SER	0	0.047	0.013	34.979	0.001	0.001	0.000	0.000	0.000	0.000
121	B	622	GLY	0	-0.006	0.015	37.704	0.006	0.006	0.000	0.000	0.000	0.000
122	B	623	SER	0	0.007	-0.002	36.889	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	624	ALA	0	-0.013	-0.011	32.790	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	625	SER	0	0.015	0.005	34.636	0.005	0.005	0.000	0.000	0.000	0.000
125	B	626	ALA	0	0.011	0.005	34.793	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	627	PRO	0	-0.028	-0.005	34.281	0.001	0.001	0.000	0.000	0.000	0.000
127	B	628	THR	0	-0.016	-0.014	37.171	0.007	0.007	0.000	0.000	0.000	0.000
128	B	629	LEU	0	-0.028	-0.012	37.308	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	630	PHE	0	-0.006	-0.005	41.082	0.005	0.005	0.000	0.000	0.000	0.000
130	B	631	PRO	0	0.018	0.016	42.877	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	632	LEU	0	-0.033	-0.012	41.877	0.000	0.000	0.000	0.000	0.000	0.000
132	B	633	VAL	0	0.046	0.021	45.436	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	634	SER	0	0.014	0.011	48.009	0.001	0.001	0.000	0.000	0.000	0.000
134	B	635	CYS	0	-0.017	-0.010	49.559	0.003	0.003	0.000	0.000	0.000	0.000
135	B	636	GLU	-1	-0.900	-0.951	53.112	-0.041	-0.041	0.000	0.000	0.000	0.000
136	B	637	ASN	0	-0.024	-0.008	50.620	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	638	SER	0	-0.033	-0.013	48.865	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	639	ASN	0	0.047	0.013	50.954	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	640	PRO	0	-0.035	0.001	52.719	0.001	0.001	0.000	0.000	0.000	0.000
140	B	641	SER	0	0.035	0.003	47.267	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	642	SER	0	-0.008	-0.004	47.380	0.003	0.003	0.000	0.000	0.000	0.000
142	B	643	THR	0	-0.083	-0.041	43.266	0.000	0.000	0.000	0.000	0.000	0.000
143	B	644	VAL	0	0.054	0.043	46.324	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	645	ALA	0	-0.023	-0.015	43.490	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	646	VAL	0	0.010	0.022	42.766	0.001	0.001	0.000	0.000	0.000	0.000
146	B	647	GLY	0	0.017	-0.017	40.933	-0.005	-0.005	0.000	0.000	0.000	0.000
147	B	648	CYS	0	-0.107	-0.025	38.108	0.001	0.001	0.000	0.000	0.000	0.000
148	B	649	LEU	0	0.014	0.011	38.971	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	650	ALA	0	0.033	0.022	35.981	0.005	0.005	0.000	0.000	0.000	0.000
150	B	651	GLN	0	0.004	-0.021	37.703	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	652	ASP	-1	-0.779	-0.885	38.901	-0.069	-0.069	0.000	0.000	0.000	0.000
152	B	653	PHE	0	-0.023	0.022	31.421	0.005	0.005	0.000	0.000	0.000	0.000
153	B	654	LEU	0	-0.035	0.007	32.411	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	655	PRO	0	0.051	0.004	28.047	0.009	0.009	0.000	0.000	0.000	0.000
155	B	656	ASP	-1	-0.810	-0.891	28.234	-0.144	-0.144	0.000	0.000	0.000	0.000
156	B	657	SER	0	-0.053	-0.036	25.892	-0.014	-0.014	0.000	0.000	0.000	0.000
157	B	658	ILE	0	0.025	0.016	27.397	0.013	0.013	0.000	0.000	0.000	0.000
158	B	659	THR	0	-0.049	-0.023	26.707	-0.010	-0.010	0.000	0.000	0.000	0.000
159	B	660	PHE	0	0.038	0.006	29.110	0.010	0.010	0.000	0.000	0.000	0.000
160	B	661	SER	0	-0.027	-0.002	31.064	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	662	TRP	0	0.048	0.002	33.159	0.004	0.004	0.000	0.000	0.000	0.000
162	B	663	LYS	1	0.826	0.901	33.627	0.037	0.037	0.000	0.000	0.000	0.000
163	B	664	TYR	0	0.035	0.014	38.504	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	665	LYS	1	0.909	0.961	41.908	0.027	0.027	0.000	0.000	0.000	0.000
165	B	666	ASN	0	-0.056	-0.012	42.669	0.000	0.000	0.000	0.000	0.000	0.000
166	B	667	ASN	0	-0.024	-0.017	38.502	0.000	0.000	0.000	0.000	0.000	0.000
167	B	668	SER	0	0.012	-0.006	37.874	0.002	0.002	0.000	0.000	0.000	0.000
168	B	669	ASP	-1	-0.832	-0.907	33.458	-0.045	-0.045	0.000	0.000	0.000	0.000
169	B	670	ILE	0	0.005	0.016	35.909	0.001	0.001	0.000	0.000	0.000	0.000
170	B	671	SER	0	-0.001	-0.005	34.043	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	672	SER	0	-0.037	-0.030	34.285	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	673	THR	0	0.009	0.013	33.169	0.001	0.001	0.000	0.000	0.000	0.000
173	B	674	ARG	1	0.932	0.964	32.528	0.116	0.116	0.000	0.000	0.000	0.000
174	B	675	GLY	0	0.028	0.016	31.361	0.007	0.007	0.000	0.000	0.000	0.000
175	B	676	PHE	0	-0.048	-0.024	31.627	-0.010	-0.010	0.000	0.000	0.000	0.000
176	B	677	PRO	0	0.021	-0.002	29.678	0.002	0.002	0.000	0.000	0.000	0.000
177	B	678	SER	0	-0.027	-0.040	30.565	0.012	0.012	0.000	0.000	0.000	0.000
178	B	679	VAL	0	-0.032	-0.006	32.535	-0.008	-0.008	0.000	0.000	0.000	0.000
179	B	680	LEU	0	-0.006	-0.009	34.015	0.005	0.005	0.000	0.000	0.000	0.000
180	B	681	ARG	1	0.952	0.977	36.020	0.082	0.082	0.000	0.000	0.000	0.000
181	B	682	GLY	0	0.017	-0.001	39.553	0.004	0.004	0.000	0.000	0.000	0.000
182	B	683	GLY	0	0.006	0.018	37.145	0.004	0.004	0.000	0.000	0.000	0.000
183	B	684	LYS	1	0.798	0.901	35.974	0.070	0.070	0.000	0.000	0.000	0.000
184	B	685	TYR	0	0.023	0.003	31.035	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	686	ALA	0	-0.014	-0.009	35.253	0.008	0.008	0.000	0.000	0.000	0.000
186	B	687	ALA	0	0.028	0.023	33.332	-0.008	-0.008	0.000	0.000	0.000	0.000
187	B	688	THR	0	0.003	-0.001	35.333	0.009	0.009	0.000	0.000	0.000	0.000
188	B	689	SER	0	-0.023	0.009	34.657	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	690	GLN	0	0.001	-0.017	36.385	0.001	0.001	0.000	0.000	0.000	0.000
190	B	691	VAL	0	0.053	0.030	37.391	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	692	LEU	0	-0.055	-0.017	39.433	0.002	0.002	0.000	0.000	0.000	0.000
192	B	693	LEU	0	0.054	0.032	41.450	0.000	0.000	0.000	0.000	0.000	0.000
193	B	694	PRO	0	0.008	0.002	43.257	0.000	0.000	0.000	0.000	0.000	0.000
194	B	695	SER	0	0.047	-0.003	46.096	0.002	0.002	0.000	0.000	0.000	0.000
195	B	696	LYS	1	0.928	0.965	49.074	0.048	0.048	0.000	0.000	0.000	0.000
196	B	697	ASP	-1	-0.845	-0.892	51.077	-0.033	-0.033	0.000	0.000	0.000	0.000
197	B	698	VAL	0	-0.115	-0.071	47.497	0.001	0.001	0.000	0.000	0.000	0.000
198	B	699	ALA	0	0.004	0.005	48.556	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	700	GLN	0	0.001	-0.014	49.383	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	701	GLY	0	-0.008	0.008	51.000	0.001	0.001	0.000	0.000	0.000	0.000
201	B	702	THR	0	-0.012	-0.004	51.051	0.000	0.000	0.000	0.000	0.000	0.000
202	B	703	ASN	0	-0.006	-0.007	46.763	0.001	0.001	0.000	0.000	0.000	0.000
203	B	704	GLU	-1	-0.819	-0.908	49.295	-0.026	-0.026	0.000	0.000	0.000	0.000
204	B	705	HIS	0	-0.033	-0.031	45.456	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	706	VAL	0	-0.016	0.000	41.868	0.001	0.001	0.000	0.000	0.000	0.000
206	B	707	VAL	0	0.016	0.008	39.958	0.000	0.000	0.000	0.000	0.000	0.000
207	B	709	LYS	1	0.836	0.889	34.818	0.037	0.037	0.000	0.000	0.000	0.000
208	B	710	VAL	0	-0.008	-0.009	32.983	-0.007	-0.007	0.000	0.000	0.000	0.000
209	B	711	GLN	0	0.009	0.000	28.194	0.009	0.009	0.000	0.000	0.000	0.000
210	B	712	HIS	0	0.028	-0.015	29.663	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	713	PRO	0	0.004	0.011	26.777	0.009	0.009	0.000	0.000	0.000	0.000
212	B	714	ASN	0	-0.046	-0.018	29.327	0.010	0.010	0.000	0.000	0.000	0.000
213	B	715	GLY	0	-0.008	-0.007	32.501	0.005	0.005	0.000	0.000	0.000	0.000
214	B	716	ASN	0	0.026	0.022	30.731	-0.011	-0.011	0.000	0.000	0.000	0.000
215	B	717	LYS	1	0.900	0.960	34.297	0.053	0.053	0.000	0.000	0.000	0.000
216	B	718	GLU	-1	-0.766	-0.888	36.848	-0.037	-0.037	0.000	0.000	0.000	0.000
217	B	719	LYS	1	0.879	0.945	39.367	0.046	0.046	0.000	0.000	0.000	0.000
218	B	720	ASP	-1	-0.826	-0.903	42.094	-0.035	-0.035	0.000	0.000	0.000	0.000
219	B	721	VAL	0	-0.057	-0.041	42.317	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	722	PRO	0	0.017	0.001	45.343	0.001	0.001	0.000	0.000	0.000	0.000
221	B	723	LEU	0	-0.009	0.022	45.468	-0.003	-0.003	0.000	0.000	0.000	0.000

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