FMO DATABASE

FMODB ID: VQM41

Calculation Name: 3LJB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LJB

Chain ID: A

ChEMBL ID:

UniProt ID: P20591

Base Structure: X-ray

Registration Date: 2023-09-24

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2659229.437891
FMO2-HF: Nuclear repulsion	2566332.857038
FMO2-HF: Total energy	-92896.580853
FMO2-MP2: Total energy	-93166.829436

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:366:GLU)

Summations of interaction energy for fragment #1(A:366:GLU)

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.
15.063	21.868	2.662	-3.377	-6.092	0.02

Interaction energy analysis for fragmet #1(A:366:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.964 / q_NPA : -1.005

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	368	GLU	-1	-0.964	-0.993	2.368	35.469	40.191	1.674	-2.638	-3.759	0.016
4	A	369	ASN	0	-0.022	-0.023	2.287	-9.283	-7.747	0.987	-0.634	-1.890	0.004
5	A	370	GLU	-1	-0.919	-0.944	4.066	27.728	28.246	0.002	-0.104	-0.416	0.000
6	A	371	LYS	1	0.897	0.957	6.025	-38.096	-38.096	0.000	0.000	0.000	0.000
7	A	372	MET	0	0.003	-0.008	7.089	-3.345	-3.345	0.000	0.000	0.000	0.000
8	A	373	PHE	0	-0.023	-0.016	6.470	-2.049	-2.049	0.000	0.000	0.000	0.000
9	A	374	PHE	0	0.055	0.041	10.079	-2.083	-2.083	0.000	0.000	0.000	0.000
10	A	375	LEU	0	-0.022	-0.018	11.648	-1.719	-1.719	0.000	0.000	0.000	0.000
11	A	376	ILE	0	-0.003	-0.012	11.407	-1.457	-1.457	0.000	0.000	0.000	0.000
12	A	377	ASP	-1	-0.888	-0.931	13.883	16.671	16.671	0.000	0.000	0.000	0.000
13	A	378	LYS	1	0.825	0.932	16.142	-15.696	-15.696	0.000	0.000	0.000	0.000
14	A	379	VAL	0	-0.015	-0.010	17.401	-0.947	-0.947	0.000	0.000	0.000	0.000
15	A	380	ASN	0	-0.014	-0.012	17.404	-1.050	-1.050	0.000	0.000	0.000	0.000
16	A	381	ALA	0	-0.013	0.009	20.252	-0.693	-0.693	0.000	0.000	0.000	0.000
17	A	382	PHE	0	0.051	0.021	21.996	-0.620	-0.620	0.000	0.000	0.000	0.000
18	A	383	ASN	0	0.029	-0.015	22.130	-0.818	-0.818	0.000	0.000	0.000	0.000
19	A	384	GLN	0	0.028	0.018	24.335	-0.599	-0.599	0.000	0.000	0.000	0.000
20	A	385	ASP	-1	-0.810	-0.899	26.108	10.307	10.307	0.000	0.000	0.000	0.000
21	A	386	ILE	0	-0.076	-0.035	27.547	-0.450	-0.450	0.000	0.000	0.000	0.000
22	A	387	THR	0	0.012	-0.001	27.782	-0.359	-0.359	0.000	0.000	0.000	0.000
23	A	388	ALA	0	0.018	0.019	30.310	-0.333	-0.333	0.000	0.000	0.000	0.000
24	A	389	LEU	0	-0.041	-0.008	32.251	-0.357	-0.357	0.000	0.000	0.000	0.000
25	A	390	MET	0	-0.118	-0.038	32.030	-0.193	-0.193	0.000	0.000	0.000	0.000
26	A	391	GLN	0	-0.061	-0.028	32.632	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	392	GLY	0	-0.029	-0.006	36.136	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	393	GLU	-1	-0.931	-0.977	33.907	8.554	8.554	0.000	0.000	0.000	0.000
29	A	394	GLU	-1	-0.814	-0.890	33.419	8.309	8.309	0.000	0.000	0.000	0.000
30	A	395	THR	0	-0.031	-0.013	32.271	-0.372	-0.372	0.000	0.000	0.000	0.000
31	A	396	VAL	0	-0.013	-0.017	34.989	0.101	0.101	0.000	0.000	0.000	0.000
32	A	397	GLY	0	0.044	0.024	37.894	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	398	GLU	-1	-0.981	-0.997	39.490	6.850	6.850	0.000	0.000	0.000	0.000
34	A	399	GLU	-1	-0.974	-0.977	42.291	6.315	6.315	0.000	0.000	0.000	0.000
35	A	400	ASP	-1	-0.920	-0.940	41.093	7.303	7.303	0.000	0.000	0.000	0.000
36	A	401	ILE	0	-0.088	-0.059	43.253	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	402	ARG	1	0.880	0.933	37.257	-7.758	-7.758	0.000	0.000	0.000	0.000
38	A	403	LEU	0	0.010	-0.010	36.937	-0.215	-0.215	0.000	0.000	0.000	0.000
39	A	404	PHE	0	0.055	0.026	39.664	-0.201	-0.201	0.000	0.000	0.000	0.000
40	A	405	THR	0	0.006	-0.009	41.372	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	406	ARG	1	0.957	0.978	40.197	-7.572	-7.572	0.000	0.000	0.000	0.000
42	A	407	LEU	0	0.037	0.026	41.415	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	408	ARG	1	0.955	0.991	45.018	-6.320	-6.320	0.000	0.000	0.000	0.000
44	A	409	HIS	0	-0.038	-0.029	47.459	-0.220	-0.220	0.000	0.000	0.000	0.000
45	A	410	GLU	-1	-0.838	-0.910	47.262	6.162	6.162	0.000	0.000	0.000	0.000
46	A	411	PHE	0	0.054	0.005	45.061	-0.144	-0.144	0.000	0.000	0.000	0.000
47	A	412	HIS	0	-0.026	-0.010	50.599	-0.079	-0.079	0.000	0.000	0.000	0.000
48	A	413	LYS	1	0.880	0.932	50.960	-6.223	-6.223	0.000	0.000	0.000	0.000
49	A	414	TRP	0	0.005	-0.003	52.591	-0.118	-0.118	0.000	0.000	0.000	0.000
50	A	415	SER	0	-0.010	-0.001	54.593	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	416	THR	0	-0.029	-0.007	56.730	-0.128	-0.128	0.000	0.000	0.000	0.000
52	A	417	ILE	0	-0.023	-0.003	55.884	-0.110	-0.110	0.000	0.000	0.000	0.000
53	A	418	ILE	0	0.004	0.018	56.243	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	419	GLU	-1	-0.911	-0.939	60.139	4.831	4.831	0.000	0.000	0.000	0.000
55	A	420	ASN	0	-0.012	-0.025	62.527	-0.134	-0.134	0.000	0.000	0.000	0.000
56	A	421	ASN	0	0.011	0.006	62.482	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	422	PHE	0	0.039	0.024	64.209	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	423	GLN	0	-0.075	-0.047	65.920	-0.127	-0.127	0.000	0.000	0.000	0.000
59	A	424	GLU	-1	-0.959	-0.976	66.574	4.653	4.653	0.000	0.000	0.000	0.000
60	A	425	GLY	0	0.041	0.014	68.184	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	426	HIS	0	0.028	0.002	69.656	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	427	LYS	1	0.930	0.969	71.985	-4.287	-4.287	0.000	0.000	0.000	0.000
63	A	428	ILE	0	-0.041	-0.027	70.598	-0.098	-0.098	0.000	0.000	0.000	0.000
64	A	429	LEU	0	0.005	0.007	73.047	-0.072	-0.072	0.000	0.000	0.000	0.000
65	A	430	SER	0	0.017	0.000	75.244	-0.074	-0.074	0.000	0.000	0.000	0.000
66	A	431	ARG	1	0.901	0.951	77.023	-4.106	-4.106	0.000	0.000	0.000	0.000
67	A	432	LYS	1	0.897	0.966	77.498	-4.109	-4.109	0.000	0.000	0.000	0.000
68	A	433	ILE	0	0.046	0.014	78.207	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	434	GLN	0	0.024	0.021	81.368	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	435	LYS	1	0.910	0.956	82.668	-3.913	-3.913	0.000	0.000	0.000	0.000
71	A	436	PHE	0	-0.051	-0.039	81.049	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	437	GLU	-1	-0.982	-0.985	84.992	3.688	3.688	0.000	0.000	0.000	0.000
73	A	438	ASN	0	-0.049	0.000	87.318	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	448	PHE	0	0.052	0.015	80.832	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	449	VAL	0	0.021	0.007	81.571	0.040	0.040	0.000	0.000	0.000	0.000
76	A	450	ASN	0	-0.012	-0.011	80.877	0.030	0.030	0.000	0.000	0.000	0.000
77	A	451	TYR	0	0.009	0.011	73.490	0.031	0.031	0.000	0.000	0.000	0.000
78	A	452	ARG	1	1.005	0.996	75.253	-4.134	-4.134	0.000	0.000	0.000	0.000
79	A	453	THR	0	0.001	0.000	74.804	0.057	0.057	0.000	0.000	0.000	0.000
80	A	454	PHE	0	0.010	-0.001	75.318	0.029	0.029	0.000	0.000	0.000	0.000
81	A	455	GLU	-1	-0.860	-0.942	70.408	4.558	4.558	0.000	0.000	0.000	0.000
82	A	456	THR	0	-0.026	-0.012	70.483	0.085	0.085	0.000	0.000	0.000	0.000
83	A	457	ILE	0	-0.034	-0.016	69.920	0.048	0.048	0.000	0.000	0.000	0.000
84	A	458	VAL	0	0.016	0.015	67.086	0.048	0.048	0.000	0.000	0.000	0.000
85	A	459	LYS	1	0.894	0.961	65.980	-4.682	-4.682	0.000	0.000	0.000	0.000
86	A	460	GLN	0	-0.001	-0.026	65.005	0.028	0.028	0.000	0.000	0.000	0.000
87	A	461	GLN	0	-0.025	0.008	65.234	0.057	0.057	0.000	0.000	0.000	0.000
88	A	462	ILE	0	0.048	0.029	60.558	0.073	0.073	0.000	0.000	0.000	0.000
89	A	463	LYS	1	0.853	0.903	58.979	-5.268	-5.268	0.000	0.000	0.000	0.000
90	A	464	ALA	0	-0.031	-0.009	60.351	0.074	0.074	0.000	0.000	0.000	0.000
91	A	465	LEU	0	-0.003	-0.004	57.837	0.051	0.051	0.000	0.000	0.000	0.000
92	A	466	GLU	-1	-0.793	-0.870	55.175	5.722	5.722	0.000	0.000	0.000	0.000
93	A	467	GLU	-1	-0.810	-0.919	54.483	5.902	5.902	0.000	0.000	0.000	0.000
94	A	468	PRO	0	0.028	0.027	53.789	0.108	0.108	0.000	0.000	0.000	0.000
95	A	469	ALA	0	-0.014	0.004	52.387	0.110	0.110	0.000	0.000	0.000	0.000
96	A	470	VAL	0	-0.018	-0.013	49.259	0.155	0.155	0.000	0.000	0.000	0.000
97	A	471	ASP	-1	-0.902	-0.951	49.192	6.101	6.101	0.000	0.000	0.000	0.000
98	A	472	MET	0	-0.051	-0.020	48.451	0.126	0.126	0.000	0.000	0.000	0.000
99	A	473	LEU	0	-0.031	-0.009	43.818	0.155	0.155	0.000	0.000	0.000	0.000
100	A	474	HIS	1	0.879	0.900	44.768	-6.576	-6.576	0.000	0.000	0.000	0.000
101	A	475	THR	0	0.004	0.018	44.653	0.110	0.110	0.000	0.000	0.000	0.000
102	A	476	VAL	0	0.006	-0.018	42.395	0.127	0.127	0.000	0.000	0.000	0.000
103	A	477	THR	0	-0.052	-0.012	40.309	0.261	0.261	0.000	0.000	0.000	0.000
104	A	478	ASP	-1	-0.787	-0.872	39.622	7.524	7.524	0.000	0.000	0.000	0.000
105	A	479	MET	0	-0.103	-0.045	40.056	0.172	0.172	0.000	0.000	0.000	0.000
106	A	480	VAL	0	-0.010	0.007	35.926	0.156	0.156	0.000	0.000	0.000	0.000
107	A	481	ARG	1	0.944	0.983	35.468	-8.113	-8.113	0.000	0.000	0.000	0.000
108	A	482	LEU	0	-0.077	-0.026	34.976	0.244	0.244	0.000	0.000	0.000	0.000
109	A	483	ALA	0	0.032	0.027	35.321	0.167	0.167	0.000	0.000	0.000	0.000
110	A	484	PHE	0	0.026	-0.010	31.293	0.256	0.256	0.000	0.000	0.000	0.000
111	A	485	THR	0	-0.064	-0.044	30.592	0.421	0.421	0.000	0.000	0.000	0.000
112	A	486	ASP	-1	-0.845	-0.931	31.104	8.970	8.970	0.000	0.000	0.000	0.000
113	A	487	VAL	0	-0.019	-0.001	27.475	0.218	0.218	0.000	0.000	0.000	0.000
114	A	488	SER	0	-0.015	-0.031	26.736	0.529	0.529	0.000	0.000	0.000	0.000
115	A	489	ILE	0	-0.037	-0.014	26.789	0.362	0.362	0.000	0.000	0.000	0.000
116	A	490	LYS	1	0.923	0.961	27.125	-10.437	-10.437	0.000	0.000	0.000	0.000
117	A	491	ASN	0	-0.087	-0.048	23.361	0.581	0.581	0.000	0.000	0.000	0.000
118	A	492	PHE	0	-0.035	-0.033	20.566	0.721	0.721	0.000	0.000	0.000	0.000
119	A	493	GLU	-1	-0.935	-0.966	23.845	10.380	10.380	0.000	0.000	0.000	0.000
120	A	494	GLU	-1	-0.927	-0.947	22.798	11.968	11.968	0.000	0.000	0.000	0.000
121	A	495	PHE	0	-0.014	-0.011	17.452	0.444	0.444	0.000	0.000	0.000	0.000
122	A	496	PHE	0	0.031	0.008	21.651	-0.140	-0.140	0.000	0.000	0.000	0.000
123	A	497	ASN	0	-0.038	-0.018	20.143	-1.150	-1.150	0.000	0.000	0.000	0.000
124	A	498	LEU	0	0.062	0.053	17.929	-0.215	-0.215	0.000	0.000	0.000	0.000
125	A	499	HIS	0	0.065	0.057	21.494	-0.191	-0.191	0.000	0.000	0.000	0.000
126	A	500	ARG	1	0.834	0.909	24.217	-12.607	-12.607	0.000	0.000	0.000	0.000
127	A	501	THR	0	-0.022	-0.028	21.997	-0.269	-0.269	0.000	0.000	0.000	0.000
128	A	502	ALA	0	0.036	0.023	24.329	-0.258	-0.258	0.000	0.000	0.000	0.000
129	A	503	LYS	1	0.982	0.982	25.782	-9.988	-9.988	0.000	0.000	0.000	0.000
130	A	504	SER	0	-0.085	-0.045	27.351	-0.247	-0.247	0.000	0.000	0.000	0.000
131	A	505	LYS	1	0.911	0.954	23.054	-13.010	-13.010	0.000	0.000	0.000	0.000
132	A	506	ILE	0	-0.001	0.002	28.801	-0.273	-0.273	0.000	0.000	0.000	0.000
133	A	507	GLU	-1	-0.891	-0.937	31.200	8.355	8.355	0.000	0.000	0.000	0.000
134	A	508	ASP	-1	-0.916	-0.946	31.075	9.596	9.596	0.000	0.000	0.000	0.000
135	A	509	ILE	0	-0.060	-0.042	29.151	-0.234	-0.234	0.000	0.000	0.000	0.000
136	A	510	ARG	1	0.798	0.876	33.568	-7.907	-7.907	0.000	0.000	0.000	0.000
137	A	511	ALA	0	0.002	0.000	36.575	-0.251	-0.251	0.000	0.000	0.000	0.000
138	A	512	GLU	-1	-0.944	-0.978	35.643	8.192	8.192	0.000	0.000	0.000	0.000
139	A	513	GLN	0	0.025	-0.006	35.103	-0.334	-0.334	0.000	0.000	0.000	0.000
140	A	514	GLU	-1	-0.731	-0.828	38.706	7.144	7.144	0.000	0.000	0.000	0.000
141	A	515	ARG	1	0.897	0.959	39.190	-8.004	-8.004	0.000	0.000	0.000	0.000
142	A	516	GLU	-1	-0.954	-0.970	40.910	7.155	7.155	0.000	0.000	0.000	0.000
143	A	517	GLY	0	0.030	0.000	42.601	-0.163	-0.163	0.000	0.000	0.000	0.000
144	A	518	GLU	-1	-0.863	-0.948	44.296	6.345	6.345	0.000	0.000	0.000	0.000
145	A	519	LYS	1	0.929	0.973	45.251	-7.131	-7.131	0.000	0.000	0.000	0.000
146	A	520	LEU	0	0.019	0.002	45.791	-0.171	-0.171	0.000	0.000	0.000	0.000
147	A	521	ILE	0	0.006	0.011	47.619	-0.156	-0.156	0.000	0.000	0.000	0.000
148	A	522	ARG	1	0.760	0.861	50.280	-6.160	-6.160	0.000	0.000	0.000	0.000
149	A	523	LEU	0	-0.011	-0.005	50.476	-0.138	-0.138	0.000	0.000	0.000	0.000
150	A	524	HIS	0	-0.030	-0.024	52.101	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	525	PHE	0	0.013	-0.002	53.831	-0.123	-0.123	0.000	0.000	0.000	0.000
152	A	526	GLN	0	-0.066	-0.029	55.538	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	527	MET	0	-0.039	-0.011	53.104	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	528	GLU	-1	-0.710	-0.838	57.625	5.299	5.299	0.000	0.000	0.000	0.000
155	A	529	GLN	0	-0.119	-0.027	60.103	-0.192	-0.192	0.000	0.000	0.000	0.000
156	A	530	ILE	0	-0.039	-0.019	60.757	-0.084	-0.084	0.000	0.000	0.000	0.000
157	A	531	VAL	0	-0.028	-0.008	63.782	0.032	0.032	0.000	0.000	0.000	0.000
158	A	532	TYR	0	-0.004	0.008	62.842	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	573	SER	0	0.062	0.027	83.403	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	574	MET	0	-0.037	-0.029	80.536	0.036	0.036	0.000	0.000	0.000	0.000
161	A	575	GLU	-1	-0.865	-0.959	79.765	4.075	4.075	0.000	0.000	0.000	0.000
162	A	576	GLU	-1	-0.907	-0.948	78.603	4.015	4.015	0.000	0.000	0.000	0.000
163	A	577	ILE	0	-0.039	-0.018	76.932	0.056	0.056	0.000	0.000	0.000	0.000
164	A	578	PHE	0	-0.009	-0.008	75.175	0.070	0.070	0.000	0.000	0.000	0.000
165	A	579	GLN	0	0.011	0.000	74.277	0.099	0.099	0.000	0.000	0.000	0.000
166	A	580	HIS	0	0.018	0.025	71.980	0.053	0.053	0.000	0.000	0.000	0.000
167	A	581	LEU	0	0.001	-0.006	71.220	0.076	0.076	0.000	0.000	0.000	0.000
168	A	582	MET	0	-0.005	0.007	69.598	0.080	0.080	0.000	0.000	0.000	0.000
169	A	583	ALA	0	-0.020	0.009	68.846	0.070	0.070	0.000	0.000	0.000	0.000
170	A	584	TYR	0	0.005	-0.031	63.833	0.045	0.045	0.000	0.000	0.000	0.000
171	A	585	HIS	0	0.017	0.010	64.726	0.044	0.044	0.000	0.000	0.000	0.000
172	A	586	GLN	0	0.005	0.005	64.129	0.136	0.136	0.000	0.000	0.000	0.000
173	A	587	GLU	-1	-0.944	-0.970	61.919	5.080	5.080	0.000	0.000	0.000	0.000
174	A	588	ALA	0	0.031	0.000	60.532	0.104	0.104	0.000	0.000	0.000	0.000
175	A	589	SER	0	-0.032	-0.018	59.408	0.093	0.093	0.000	0.000	0.000	0.000
176	A	590	LYS	1	0.910	0.954	58.630	-5.017	-5.017	0.000	0.000	0.000	0.000
177	A	591	ARG	1	0.887	0.926	56.083	-5.203	-5.203	0.000	0.000	0.000	0.000
178	A	592	ILE	0	0.014	0.023	54.680	0.137	0.137	0.000	0.000	0.000	0.000
179	A	593	SER	0	-0.013	-0.022	54.019	0.145	0.145	0.000	0.000	0.000	0.000
180	A	594	SER	0	-0.023	-0.008	52.360	0.135	0.135	0.000	0.000	0.000	0.000
181	A	595	HIS	0	0.002	-0.015	49.527	0.209	0.209	0.000	0.000	0.000	0.000
182	A	596	ILE	0	0.024	0.015	49.240	0.132	0.132	0.000	0.000	0.000	0.000
183	A	597	PRO	0	0.019	0.005	47.716	0.149	0.149	0.000	0.000	0.000	0.000
184	A	598	LEU	0	-0.012	0.013	44.771	0.178	0.178	0.000	0.000	0.000	0.000
185	A	599	ILE	0	-0.004	0.002	44.459	0.200	0.200	0.000	0.000	0.000	0.000
186	A	600	ILE	0	0.030	0.004	43.547	0.202	0.202	0.000	0.000	0.000	0.000
187	A	601	GLN	0	0.010	0.012	41.493	0.143	0.143	0.000	0.000	0.000	0.000
188	A	602	PHE	0	-0.024	-0.004	39.001	0.245	0.245	0.000	0.000	0.000	0.000
189	A	603	PHE	0	0.029	0.024	38.719	0.226	0.226	0.000	0.000	0.000	0.000
190	A	604	MET	0	-0.019	-0.012	37.902	0.238	0.238	0.000	0.000	0.000	0.000
191	A	605	LEU	0	0.011	0.015	35.885	0.056	0.056	0.000	0.000	0.000	0.000
192	A	606	GLN	0	-0.022	-0.018	35.307	0.431	0.431	0.000	0.000	0.000	0.000
193	A	607	THR	0	0.017	0.000	34.138	0.316	0.316	0.000	0.000	0.000	0.000
194	A	608	TYR	0	-0.083	-0.068	32.848	0.297	0.297	0.000	0.000	0.000	0.000
195	A	609	GLY	0	0.053	0.012	31.563	0.313	0.313	0.000	0.000	0.000	0.000
196	A	610	GLN	0	0.019	0.011	29.684	0.342	0.342	0.000	0.000	0.000	0.000
197	A	611	GLN	0	-0.067	-0.044	28.591	0.450	0.450	0.000	0.000	0.000	0.000
198	A	612	LEU	0	0.013	0.021	27.242	0.454	0.454	0.000	0.000	0.000	0.000
199	A	613	GLN	0	-0.030	-0.033	25.249	0.378	0.378	0.000	0.000	0.000	0.000
200	A	614	LYS	1	0.927	0.955	23.716	-10.156	-10.156	0.000	0.000	0.000	0.000
201	A	615	ALA	0	0.000	0.005	23.462	0.524	0.524	0.000	0.000	0.000	0.000
202	A	616	MET	0	0.002	0.013	21.331	0.435	0.435	0.000	0.000	0.000	0.000
203	A	617	LEU	0	0.027	0.017	18.923	0.760	0.760	0.000	0.000	0.000	0.000
204	A	618	GLN	0	-0.001	-0.004	18.462	0.554	0.554	0.000	0.000	0.000	0.000
205	A	619	LEU	0	-0.058	-0.028	17.830	0.400	0.400	0.000	0.000	0.000	0.000
206	A	620	LEU	0	0.019	0.013	13.281	0.895	0.895	0.000	0.000	0.000	0.000
207	A	621	GLN	0	-0.054	0.016	13.892	1.036	1.036	0.000	0.000	0.000	0.000
208	A	622	ASP	-1	-0.875	-0.947	14.488	21.278	21.278	0.000	0.000	0.000	0.000
209	A	623	LYS	1	0.971	0.976	4.853	-48.320	-48.291	-0.001	-0.001	-0.027	0.000
210	A	624	ASP	-1	-0.906	-0.938	10.803	28.276	28.276	0.000	0.000	0.000	0.000
211	A	625	THR	0	-0.063	-0.028	12.220	-1.289	-1.289	0.000	0.000	0.000	0.000
212	A	626	TYR	0	-0.036	-0.062	9.100	-0.650	-0.650	0.000	0.000	0.000	0.000
213	A	627	SER	0	0.053	0.020	11.681	0.106	0.106	0.000	0.000	0.000	0.000
214	A	628	TRP	0	-0.002	0.002	13.286	-1.230	-1.230	0.000	0.000	0.000	0.000
215	A	629	LEU	0	0.007	-0.004	15.703	-1.283	-1.283	0.000	0.000	0.000	0.000
216	A	630	LEU	0	0.015	0.011	11.926	-0.927	-0.927	0.000	0.000	0.000	0.000
217	A	631	LYS	1	0.865	0.950	15.984	-14.419	-14.419	0.000	0.000	0.000	0.000
218	A	632	GLU	-1	-0.887	-0.940	17.437	16.086	16.086	0.000	0.000	0.000	0.000
219	A	633	ARG	1	0.935	0.975	19.438	-15.946	-15.946	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:366:GLU)