FMO DATABASE

FMODB ID: G51M1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2668271.49916
FMO2-HF: Nuclear repulsion	2575373.008979
FMO2-HF: Total energy	-92898.490181
FMO2-MP2: Total energy	-93168.842512

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.
-17.592	-14.095	13.321	-7.243	-9.575	0.079

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 : -0.891 / q_NPA : -0.959

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	-0.822	-0.895	1.859	17.965	18.562	10.046	-5.302	-5.341	0.062
4	A	369	ASN	0	-0.048	-0.026	2.087	-24.767	-22.480	3.270	-1.813	-3.745	0.017
5	A	370	GLU	-1	-0.930	-0.951	3.714	23.857	24.470	0.005	-0.128	-0.489	0.000
6	A	371	LYS	1	0.770	0.879	6.006	-43.619	-43.619	0.000	0.000	0.000	0.000
7	A	372	MET	0	-0.024	-0.013	6.501	-4.729	-4.729	0.000	0.000	0.000	0.000
8	A	373	PHE	0	-0.008	-0.018	5.534	-2.800	-2.800	0.000	0.000	0.000	0.000
9	A	374	PHE	0	0.041	0.031	9.800	-2.632	-2.632	0.000	0.000	0.000	0.000
10	A	375	LEU	0	-0.020	-0.011	11.646	-2.051	-2.051	0.000	0.000	0.000	0.000
11	A	376	ILE	0	-0.011	-0.008	10.754	-1.727	-1.727	0.000	0.000	0.000	0.000
12	A	377	ASP	-1	-0.849	-0.926	13.839	17.257	17.257	0.000	0.000	0.000	0.000
13	A	378	LYS	1	0.781	0.897	15.800	-16.114	-16.114	0.000	0.000	0.000	0.000
14	A	379	VAL	0	-0.029	-0.014	17.173	-1.079	-1.079	0.000	0.000	0.000	0.000
15	A	380	ASN	0	-0.041	-0.026	16.367	-1.235	-1.235	0.000	0.000	0.000	0.000
16	A	381	ALA	0	-0.009	0.005	19.794	-0.754	-0.754	0.000	0.000	0.000	0.000
17	A	382	PHE	0	0.051	0.025	21.966	-0.671	-0.671	0.000	0.000	0.000	0.000
18	A	383	ASN	0	0.034	-0.002	21.904	-0.820	-0.820	0.000	0.000	0.000	0.000
19	A	384	GLN	0	0.040	0.041	23.988	-0.379	-0.379	0.000	0.000	0.000	0.000
20	A	385	ASP	-1	-0.855	-0.923	25.793	10.885	10.885	0.000	0.000	0.000	0.000
21	A	386	ILE	0	-0.055	-0.032	27.500	-0.498	-0.498	0.000	0.000	0.000	0.000
22	A	387	THR	0	0.006	-0.017	27.250	-0.371	-0.371	0.000	0.000	0.000	0.000
23	A	388	ALA	0	0.016	0.010	29.877	-0.372	-0.372	0.000	0.000	0.000	0.000
24	A	389	LEU	0	-0.030	-0.008	31.960	-0.391	-0.391	0.000	0.000	0.000	0.000
25	A	390	MET	0	-0.082	-0.022	31.106	-0.205	-0.205	0.000	0.000	0.000	0.000
26	A	391	GLN	0	-0.062	-0.036	32.464	-0.185	-0.185	0.000	0.000	0.000	0.000
27	A	392	GLY	0	-0.021	0.004	35.749	-0.221	-0.221	0.000	0.000	0.000	0.000
28	A	393	GLU	-1	-0.932	-0.969	33.794	8.831	8.831	0.000	0.000	0.000	0.000
29	A	394	GLU	-1	-0.812	-0.905	33.082	8.550	8.550	0.000	0.000	0.000	0.000
30	A	395	THR	0	-0.011	-0.006	31.807	-0.389	-0.389	0.000	0.000	0.000	0.000
31	A	396	VAL	0	-0.036	-0.023	34.486	0.095	0.095	0.000	0.000	0.000	0.000
32	A	397	GLY	0	0.048	0.027	37.348	0.024	0.024	0.000	0.000	0.000	0.000
33	A	398	GLU	-1	-0.993	-1.006	39.383	7.137	7.137	0.000	0.000	0.000	0.000
34	A	399	GLU	-1	-0.967	-0.978	42.224	6.413	6.413	0.000	0.000	0.000	0.000
35	A	400	ASP	-1	-0.893	-0.933	40.200	7.605	7.605	0.000	0.000	0.000	0.000
36	A	401	ILE	0	-0.082	-0.048	42.855	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	402	ARG	1	0.853	0.922	36.561	-8.117	-8.117	0.000	0.000	0.000	0.000
38	A	403	LEU	0	0.014	0.005	36.432	-0.238	-0.238	0.000	0.000	0.000	0.000
39	A	404	PHE	0	0.041	0.026	38.435	-0.239	-0.239	0.000	0.000	0.000	0.000
40	A	405	THR	0	-0.010	-0.012	40.857	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	406	ARG	1	0.908	0.954	40.064	-7.851	-7.851	0.000	0.000	0.000	0.000
42	A	407	LEU	0	0.029	0.019	41.046	-0.165	-0.165	0.000	0.000	0.000	0.000
43	A	408	ARG	1	0.885	0.947	44.627	-6.426	-6.426	0.000	0.000	0.000	0.000
44	A	409	HIS	0	0.007	-0.009	46.968	-0.225	-0.225	0.000	0.000	0.000	0.000
45	A	410	GLU	-1	-0.801	-0.882	46.874	6.324	6.324	0.000	0.000	0.000	0.000
46	A	411	PHE	0	0.041	-0.001	44.602	-0.149	-0.149	0.000	0.000	0.000	0.000
47	A	412	HIS	0	0.043	0.045	50.250	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	413	LYS	1	0.808	0.887	50.192	-6.460	-6.460	0.000	0.000	0.000	0.000
49	A	414	TRP	0	0.002	-0.006	52.196	-0.120	-0.120	0.000	0.000	0.000	0.000
50	A	415	SER	0	0.024	0.001	54.257	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	416	THR	0	-0.068	-0.036	56.504	-0.139	-0.139	0.000	0.000	0.000	0.000
52	A	417	ILE	0	-0.028	-0.015	55.418	-0.118	-0.118	0.000	0.000	0.000	0.000
53	A	418	ILE	0	0.021	0.016	55.958	-0.109	-0.109	0.000	0.000	0.000	0.000
54	A	419	GLU	-1	-0.848	-0.912	59.861	4.957	4.957	0.000	0.000	0.000	0.000
55	A	420	ASN	0	-0.017	-0.012	62.066	-0.156	-0.156	0.000	0.000	0.000	0.000
56	A	421	ASN	0	-0.006	-0.008	62.158	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	422	PHE	0	0.021	0.016	63.885	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	423	GLN	0	-0.047	-0.035	65.562	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	424	GLU	-1	-0.928	-0.948	67.001	4.707	4.707	0.000	0.000	0.000	0.000
60	A	425	GLY	0	0.039	0.013	67.980	-0.086	-0.086	0.000	0.000	0.000	0.000
61	A	426	HIS	0	0.034	0.013	69.472	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	427	LYS	1	0.956	0.986	71.660	-4.417	-4.417	0.000	0.000	0.000	0.000
63	A	428	ILE	0	-0.035	-0.021	70.627	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	429	LEU	0	0.008	0.001	72.681	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	430	SER	0	0.016	-0.004	75.018	-0.073	-0.073	0.000	0.000	0.000	0.000
66	A	431	ARG	1	0.918	0.959	77.208	-4.145	-4.145	0.000	0.000	0.000	0.000
67	A	432	LYS	1	0.878	0.957	77.026	-4.214	-4.214	0.000	0.000	0.000	0.000
68	A	433	ILE	0	0.029	0.019	77.762	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	434	GLN	0	0.042	0.020	80.973	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	435	LYS	1	0.911	0.959	82.737	-3.935	-3.935	0.000	0.000	0.000	0.000
71	A	436	PHE	0	-0.034	-0.026	80.462	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	437	GLU	-1	-0.931	-0.951	84.453	3.774	3.774	0.000	0.000	0.000	0.000
73	A	438	ASN	0	-0.128	-0.060	87.131	-0.103	-0.103	0.000	0.000	0.000	0.000
74	A	448	PHE	0	0.070	0.023	80.792	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	449	VAL	0	0.009	0.002	81.027	0.055	0.055	0.000	0.000	0.000	0.000
76	A	450	ASN	0	0.024	0.018	80.574	0.059	0.059	0.000	0.000	0.000	0.000
77	A	451	TYR	0	-0.007	0.002	73.134	0.043	0.043	0.000	0.000	0.000	0.000
78	A	452	ARG	1	1.001	0.994	74.424	-4.245	-4.245	0.000	0.000	0.000	0.000
79	A	453	THR	0	-0.018	-0.009	74.508	0.069	0.069	0.000	0.000	0.000	0.000
80	A	454	PHE	0	-0.006	-0.010	75.451	0.016	0.016	0.000	0.000	0.000	0.000
81	A	455	GLU	-1	-0.839	-0.927	70.111	4.629	4.629	0.000	0.000	0.000	0.000
82	A	456	THR	0	-0.030	-0.028	70.250	0.082	0.082	0.000	0.000	0.000	0.000
83	A	457	ILE	0	-0.011	-0.005	69.643	0.053	0.053	0.000	0.000	0.000	0.000
84	A	458	VAL	0	0.021	0.020	66.787	0.056	0.056	0.000	0.000	0.000	0.000
85	A	459	LYS	1	0.825	0.928	65.657	-4.757	-4.757	0.000	0.000	0.000	0.000
86	A	460	GLN	0	0.006	-0.004	64.704	0.034	0.034	0.000	0.000	0.000	0.000
87	A	461	GLN	0	-0.020	-0.023	64.625	0.132	0.132	0.000	0.000	0.000	0.000
88	A	462	ILE	0	0.014	0.019	60.580	0.085	0.085	0.000	0.000	0.000	0.000
89	A	463	LYS	1	0.801	0.878	58.114	-5.456	-5.456	0.000	0.000	0.000	0.000
90	A	464	ALA	0	-0.036	-0.019	60.042	0.086	0.086	0.000	0.000	0.000	0.000
91	A	465	LEU	0	0.000	0.005	57.538	0.060	0.060	0.000	0.000	0.000	0.000
92	A	466	GLU	-1	-0.811	-0.882	55.033	5.847	5.847	0.000	0.000	0.000	0.000
93	A	467	GLU	-1	-0.780	-0.872	54.231	5.931	5.931	0.000	0.000	0.000	0.000
94	A	468	PRO	0	0.041	0.019	53.695	0.118	0.118	0.000	0.000	0.000	0.000
95	A	469	ALA	0	-0.016	0.004	51.940	0.103	0.103	0.000	0.000	0.000	0.000
96	A	470	VAL	0	-0.024	-0.008	49.508	0.172	0.172	0.000	0.000	0.000	0.000
97	A	471	ASP	-1	-0.896	-0.945	49.029	6.258	6.258	0.000	0.000	0.000	0.000
98	A	472	MET	0	-0.046	-0.002	48.364	0.126	0.126	0.000	0.000	0.000	0.000
99	A	473	LEU	0	-0.024	-0.015	43.530	0.164	0.164	0.000	0.000	0.000	0.000
100	A	474	HIS	1	0.800	0.863	44.735	-6.762	-6.762	0.000	0.000	0.000	0.000
101	A	475	THR	0	-0.020	0.001	45.034	0.070	0.070	0.000	0.000	0.000	0.000
102	A	476	VAL	0	-0.029	-0.023	41.976	0.133	0.133	0.000	0.000	0.000	0.000
103	A	477	THR	0	-0.023	-0.040	40.417	0.191	0.191	0.000	0.000	0.000	0.000
104	A	478	ASP	-1	-0.744	-0.858	39.401	7.989	7.989	0.000	0.000	0.000	0.000
105	A	479	MET	0	-0.052	-0.008	39.908	0.175	0.175	0.000	0.000	0.000	0.000
106	A	480	VAL	0	-0.008	0.003	35.535	0.158	0.158	0.000	0.000	0.000	0.000
107	A	481	ARG	1	0.856	0.942	35.279	-8.421	-8.421	0.000	0.000	0.000	0.000
108	A	482	LEU	0	-0.065	-0.016	35.033	0.253	0.253	0.000	0.000	0.000	0.000
109	A	483	ALA	0	0.050	0.023	35.099	0.225	0.225	0.000	0.000	0.000	0.000
110	A	484	PHE	0	0.024	-0.008	31.288	0.298	0.298	0.000	0.000	0.000	0.000
111	A	485	THR	0	-0.034	-0.029	30.454	0.432	0.432	0.000	0.000	0.000	0.000
112	A	486	ASP	-1	-0.864	-0.935	31.094	9.232	9.232	0.000	0.000	0.000	0.000
113	A	487	VAL	0	-0.007	-0.001	27.569	0.245	0.245	0.000	0.000	0.000	0.000
114	A	488	SER	0	-0.010	-0.027	26.730	0.576	0.576	0.000	0.000	0.000	0.000
115	A	489	ILE	0	-0.030	-0.022	26.665	0.427	0.427	0.000	0.000	0.000	0.000
116	A	490	LYS	1	0.854	0.920	26.980	-10.740	-10.740	0.000	0.000	0.000	0.000
117	A	491	ASN	0	-0.042	-0.011	23.180	0.815	0.815	0.000	0.000	0.000	0.000
118	A	492	PHE	0	0.010	-0.013	20.412	0.789	0.789	0.000	0.000	0.000	0.000
119	A	493	GLU	-1	-0.869	-0.914	23.833	10.981	10.981	0.000	0.000	0.000	0.000
120	A	494	GLU	-1	-0.899	-0.942	22.741	12.265	12.265	0.000	0.000	0.000	0.000
121	A	495	PHE	0	-0.041	-0.024	17.505	0.436	0.436	0.000	0.000	0.000	0.000
122	A	496	PHE	0	0.021	-0.005	21.405	0.102	0.102	0.000	0.000	0.000	0.000
123	A	497	ASN	0	-0.045	-0.020	19.413	-1.274	-1.274	0.000	0.000	0.000	0.000
124	A	498	LEU	0	0.076	0.061	17.842	-0.275	-0.275	0.000	0.000	0.000	0.000
125	A	499	HIS	0	0.039	0.049	20.984	-0.213	-0.213	0.000	0.000	0.000	0.000
126	A	500	ARG	1	0.872	0.930	23.735	-13.019	-13.019	0.000	0.000	0.000	0.000
127	A	501	THR	0	-0.047	-0.042	21.158	-0.287	-0.287	0.000	0.000	0.000	0.000
128	A	502	ALA	0	0.043	0.015	24.152	-0.142	-0.142	0.000	0.000	0.000	0.000
129	A	503	LYS	1	0.850	0.900	25.500	-10.214	-10.214	0.000	0.000	0.000	0.000
130	A	504	SER	0	-0.027	0.005	26.923	-0.380	-0.380	0.000	0.000	0.000	0.000
131	A	505	LYS	1	0.929	0.971	23.075	-13.629	-13.629	0.000	0.000	0.000	0.000
132	A	506	ILE	0	-0.006	0.007	28.953	-0.299	-0.299	0.000	0.000	0.000	0.000
133	A	507	GLU	-1	-0.792	-0.889	31.344	8.692	8.692	0.000	0.000	0.000	0.000
134	A	508	ASP	-1	-0.919	-0.953	30.423	9.984	9.984	0.000	0.000	0.000	0.000
135	A	509	ILE	0	-0.038	-0.025	29.123	-0.265	-0.265	0.000	0.000	0.000	0.000
136	A	510	ARG	1	0.777	0.860	33.625	-8.157	-8.157	0.000	0.000	0.000	0.000
137	A	511	ALA	0	0.022	-0.003	36.558	-0.271	-0.271	0.000	0.000	0.000	0.000
138	A	512	GLU	-1	-0.860	-0.890	35.500	8.289	8.289	0.000	0.000	0.000	0.000
139	A	513	GLN	0	-0.011	-0.024	35.851	-0.228	-0.228	0.000	0.000	0.000	0.000
140	A	514	GLU	-1	-0.718	-0.814	38.667	7.350	7.350	0.000	0.000	0.000	0.000
141	A	515	ARG	1	0.797	0.872	38.752	-8.277	-8.277	0.000	0.000	0.000	0.000
142	A	516	GLU	-1	-0.812	-0.882	41.108	7.268	7.268	0.000	0.000	0.000	0.000
143	A	517	GLY	0	0.039	0.012	42.623	-0.158	-0.158	0.000	0.000	0.000	0.000
144	A	518	GLU	-1	-0.766	-0.882	44.234	6.402	6.402	0.000	0.000	0.000	0.000
145	A	519	LYS	1	0.779	0.877	44.012	-7.435	-7.435	0.000	0.000	0.000	0.000
146	A	520	LEU	0	0.013	-0.008	45.190	-0.168	-0.168	0.000	0.000	0.000	0.000
147	A	521	ILE	0	-0.006	0.011	47.674	-0.153	-0.153	0.000	0.000	0.000	0.000
148	A	522	ARG	1	0.754	0.824	50.236	-6.251	-6.251	0.000	0.000	0.000	0.000
149	A	523	LEU	0	-0.010	0.002	49.731	-0.137	-0.137	0.000	0.000	0.000	0.000
150	A	524	HIS	0	-0.019	-0.014	51.889	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	525	PHE	0	0.025	-0.001	53.665	-0.120	-0.120	0.000	0.000	0.000	0.000
152	A	526	GLN	0	-0.036	-0.017	55.105	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	527	MET	0	-0.037	-0.007	52.952	-0.102	-0.102	0.000	0.000	0.000	0.000
154	A	528	GLU	-1	-0.732	-0.859	57.323	5.390	5.390	0.000	0.000	0.000	0.000
155	A	529	GLN	0	-0.044	-0.009	59.820	-0.188	-0.188	0.000	0.000	0.000	0.000
156	A	530	ILE	0	-0.046	-0.015	61.005	-0.124	-0.124	0.000	0.000	0.000	0.000
157	A	531	VAL	0	-0.017	-0.003	63.860	0.019	0.019	0.000	0.000	0.000	0.000
158	A	532	TYR	0	-0.081	-0.048	62.518	0.041	0.041	0.000	0.000	0.000	0.000
159	A	573	SER	0	-0.020	-0.027	82.890	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	574	MET	0	-0.036	-0.023	79.904	0.040	0.040	0.000	0.000	0.000	0.000
161	A	575	GLU	-1	-0.807	-0.910	78.824	4.175	4.175	0.000	0.000	0.000	0.000
162	A	576	GLU	-1	-0.827	-0.893	78.267	4.011	4.011	0.000	0.000	0.000	0.000
163	A	577	ILE	0	-0.037	-0.021	76.736	0.064	0.064	0.000	0.000	0.000	0.000
164	A	578	PHE	0	-0.020	-0.008	74.650	0.075	0.075	0.000	0.000	0.000	0.000
165	A	579	GLN	0	-0.004	-0.025	73.908	0.135	0.135	0.000	0.000	0.000	0.000
166	A	580	HIS	0	-0.008	0.013	71.521	0.050	0.050	0.000	0.000	0.000	0.000
167	A	581	LEU	0	-0.013	-0.011	70.823	0.082	0.082	0.000	0.000	0.000	0.000
168	A	582	MET	0	0.000	0.014	69.068	0.088	0.088	0.000	0.000	0.000	0.000
169	A	583	ALA	0	0.006	0.012	68.331	0.078	0.078	0.000	0.000	0.000	0.000
170	A	584	TYR	0	-0.001	-0.026	63.603	0.034	0.034	0.000	0.000	0.000	0.000
171	A	585	HIS	0	0.029	0.004	64.512	0.038	0.038	0.000	0.000	0.000	0.000
172	A	586	GLN	0	-0.012	0.016	63.977	0.133	0.133	0.000	0.000	0.000	0.000
173	A	587	GLU	-1	-0.813	-0.888	61.275	5.245	5.245	0.000	0.000	0.000	0.000
174	A	588	ALA	0	0.036	0.022	60.209	0.104	0.104	0.000	0.000	0.000	0.000
175	A	589	SER	0	-0.034	-0.031	59.056	0.106	0.106	0.000	0.000	0.000	0.000
176	A	590	LYS	1	0.856	0.916	58.426	-5.064	-5.064	0.000	0.000	0.000	0.000
177	A	591	ARG	1	0.797	0.887	55.926	-5.271	-5.271	0.000	0.000	0.000	0.000
178	A	592	ILE	0	0.016	0.013	54.446	0.155	0.155	0.000	0.000	0.000	0.000
179	A	593	SER	0	-0.009	-0.013	53.831	0.093	0.093	0.000	0.000	0.000	0.000
180	A	594	SER	0	-0.063	-0.012	51.490	0.088	0.088	0.000	0.000	0.000	0.000
181	A	595	HIS	0	-0.005	-0.034	48.760	0.252	0.252	0.000	0.000	0.000	0.000
182	A	596	ILE	0	0.019	0.020	48.688	0.148	0.148	0.000	0.000	0.000	0.000
183	A	597	PRO	0	0.021	0.004	47.507	0.147	0.147	0.000	0.000	0.000	0.000
184	A	598	LEU	0	-0.020	0.011	44.006	0.182	0.182	0.000	0.000	0.000	0.000
185	A	599	ILE	0	0.013	0.007	43.901	0.222	0.222	0.000	0.000	0.000	0.000
186	A	600	ILE	0	0.017	0.008	43.127	0.219	0.219	0.000	0.000	0.000	0.000
187	A	601	GLN	0	0.007	-0.001	40.728	0.184	0.184	0.000	0.000	0.000	0.000
188	A	602	PHE	0	-0.012	0.002	38.675	0.263	0.263	0.000	0.000	0.000	0.000
189	A	603	PHE	0	0.011	0.008	38.265	0.253	0.253	0.000	0.000	0.000	0.000
190	A	604	MET	0	-0.039	-0.011	37.459	0.260	0.260	0.000	0.000	0.000	0.000
191	A	605	LEU	0	0.009	0.012	35.410	0.025	0.025	0.000	0.000	0.000	0.000
192	A	606	GLN	0	-0.032	-0.019	34.801	0.454	0.454	0.000	0.000	0.000	0.000
193	A	607	THR	0	-0.008	-0.007	33.578	0.360	0.360	0.000	0.000	0.000	0.000
194	A	608	TYR	0	-0.062	-0.058	32.906	0.322	0.322	0.000	0.000	0.000	0.000
195	A	609	GLY	0	0.065	0.022	31.117	0.311	0.311	0.000	0.000	0.000	0.000
196	A	610	GLN	0	0.018	0.010	29.141	0.501	0.501	0.000	0.000	0.000	0.000
197	A	611	GLN	0	-0.025	-0.011	28.050	0.667	0.667	0.000	0.000	0.000	0.000
198	A	612	LEU	0	0.017	0.019	27.338	0.429	0.429	0.000	0.000	0.000	0.000
199	A	613	GLN	0	-0.004	-0.008	24.917	0.382	0.382	0.000	0.000	0.000	0.000
200	A	614	LYS	1	0.883	0.929	23.365	-10.192	-10.192	0.000	0.000	0.000	0.000
201	A	615	ALA	0	-0.013	-0.002	23.199	0.598	0.598	0.000	0.000	0.000	0.000
202	A	616	MET	0	0.014	0.025	21.162	0.312	0.312	0.000	0.000	0.000	0.000
203	A	617	LEU	0	0.023	0.006	18.598	0.822	0.822	0.000	0.000	0.000	0.000
204	A	618	GLN	0	-0.026	-0.013	18.337	0.722	0.722	0.000	0.000	0.000	0.000
205	A	619	LEU	0	-0.032	-0.020	17.617	0.432	0.432	0.000	0.000	0.000	0.000
206	A	620	LEU	0	0.024	0.015	13.230	1.097	1.097	0.000	0.000	0.000	0.000
207	A	621	GLN	0	-0.056	-0.003	13.812	1.049	1.049	0.000	0.000	0.000	0.000
208	A	622	ASP	-1	-0.838	-0.899	14.059	22.149	22.149	0.000	0.000	0.000	0.000
209	A	623	LYS	1	0.878	0.899	6.233	-42.745	-42.745	0.000	0.000	0.000	0.000
210	A	624	ASP	-1	-0.857	-0.912	9.817	33.429	33.429	0.000	0.000	0.000	0.000
211	A	625	THR	0	-0.045	-0.054	11.683	-1.088	-1.088	0.000	0.000	0.000	0.000
212	A	626	TYR	0	-0.027	-0.030	8.887	-0.326	-0.326	0.000	0.000	0.000	0.000
213	A	627	SER	0	0.030	0.007	10.462	-0.130	-0.130	0.000	0.000	0.000	0.000
214	A	628	TRP	0	-0.027	0.000	12.474	-1.479	-1.479	0.000	0.000	0.000	0.000
215	A	629	LEU	0	0.010	0.000	15.455	-1.425	-1.425	0.000	0.000	0.000	0.000
216	A	630	LEU	0	0.019	0.016	11.720	-1.287	-1.287	0.000	0.000	0.000	0.000
217	A	631	LYS	1	0.839	0.930	15.722	-14.614	-14.614	0.000	0.000	0.000	0.000
218	A	632	GLU	-1	-0.873	-0.928	17.043	16.891	16.891	0.000	0.000	0.000	0.000
219	A	633	ARG	1	0.916	0.959	17.725	-16.900	-16.900	0.000	0.000	0.000	0.000

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