FMO DATABASE

FMODB ID: 1NRQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2661915.157798
FMO2-HF: Nuclear repulsion	2569017.172181
FMO2-HF: Total energy	-92897.985617
FMO2-MP2: Total energy	-93168.262053

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.
-12.333	-4.767	8.714	-6.917	-9.36	0.067

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 : -0.911 / q_NPA : -0.969

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	-0.856	-0.923	2.000	17.843	23.234	6.669	-5.727	-6.332	0.065
4	A	369	ASN	0	-0.021	-0.023	1.988	-17.890	-16.231	2.039	-1.095	-2.602	0.002
5	A	370	GLU	-1	-0.921	-0.944	3.845	25.132	25.648	0.006	-0.095	-0.426	0.000
6	A	371	LYS	1	0.807	0.909	5.854	-45.323	-45.323	0.000	0.000	0.000	0.000
7	A	372	MET	0	-0.002	-0.008	6.825	-4.299	-4.299	0.000	0.000	0.000	0.000
8	A	373	PHE	0	-0.016	-0.017	5.940	-2.363	-2.363	0.000	0.000	0.000	0.000
9	A	374	PHE	0	0.055	0.042	9.737	-2.421	-2.421	0.000	0.000	0.000	0.000
10	A	375	LEU	0	-0.024	-0.019	11.383	-1.946	-1.946	0.000	0.000	0.000	0.000
11	A	376	ILE	0	-0.008	-0.015	11.125	-1.668	-1.668	0.000	0.000	0.000	0.000
12	A	377	ASP	-1	-0.881	-0.930	13.874	17.041	17.041	0.000	0.000	0.000	0.000
13	A	378	LYS	1	0.812	0.913	15.811	-16.042	-16.042	0.000	0.000	0.000	0.000
14	A	379	VAL	0	-0.011	-0.011	17.106	-1.036	-1.036	0.000	0.000	0.000	0.000
15	A	380	ASN	0	-0.016	-0.012	17.030	-1.203	-1.203	0.000	0.000	0.000	0.000
16	A	381	ALA	0	-0.010	0.009	19.863	-0.753	-0.753	0.000	0.000	0.000	0.000
17	A	382	PHE	0	0.048	0.022	21.651	-0.669	-0.669	0.000	0.000	0.000	0.000
18	A	383	ASN	0	0.015	-0.021	22.030	-0.803	-0.803	0.000	0.000	0.000	0.000
19	A	384	GLN	0	0.028	0.024	23.953	-0.479	-0.479	0.000	0.000	0.000	0.000
20	A	385	ASP	-1	-0.828	-0.908	25.795	10.568	10.568	0.000	0.000	0.000	0.000
21	A	386	ILE	0	-0.076	-0.036	27.306	-0.480	-0.480	0.000	0.000	0.000	0.000
22	A	387	THR	0	0.016	-0.010	27.385	-0.372	-0.372	0.000	0.000	0.000	0.000
23	A	388	ALA	0	0.015	0.015	29.983	-0.351	-0.351	0.000	0.000	0.000	0.000
24	A	389	LEU	0	-0.039	-0.008	31.945	-0.377	-0.377	0.000	0.000	0.000	0.000
25	A	390	MET	0	-0.097	-0.024	31.487	-0.202	-0.202	0.000	0.000	0.000	0.000
26	A	391	GLN	0	-0.067	-0.037	32.562	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	392	GLY	0	-0.024	-0.001	35.890	-0.163	-0.163	0.000	0.000	0.000	0.000
28	A	393	GLU	-1	-0.920	-0.970	34.236	8.677	8.677	0.000	0.000	0.000	0.000
29	A	394	GLU	-1	-0.808	-0.889	33.354	8.432	8.432	0.000	0.000	0.000	0.000
30	A	395	THR	0	-0.023	-0.007	32.353	-0.385	-0.385	0.000	0.000	0.000	0.000
31	A	396	VAL	0	-0.013	-0.016	34.999	0.111	0.111	0.000	0.000	0.000	0.000
32	A	397	GLY	0	0.046	0.028	37.909	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	398	GLU	-1	-0.984	-0.999	39.521	7.010	7.010	0.000	0.000	0.000	0.000
34	A	399	GLU	-1	-0.972	-0.977	42.329	6.368	6.368	0.000	0.000	0.000	0.000
35	A	400	ASP	-1	-0.922	-0.941	40.774	7.458	7.458	0.000	0.000	0.000	0.000
36	A	401	ILE	0	-0.086	-0.058	42.993	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	402	ARG	1	0.871	0.933	36.932	-7.984	-7.984	0.000	0.000	0.000	0.000
38	A	403	LEU	0	-0.002	-0.015	36.517	-0.221	-0.221	0.000	0.000	0.000	0.000
39	A	404	PHE	0	0.046	0.020	38.856	-0.218	-0.218	0.000	0.000	0.000	0.000
40	A	405	THR	0	-0.007	-0.007	40.988	-0.133	-0.133	0.000	0.000	0.000	0.000
41	A	406	ARG	1	0.941	0.970	39.791	-7.746	-7.746	0.000	0.000	0.000	0.000
42	A	407	LEU	0	0.038	0.024	41.094	-0.135	-0.135	0.000	0.000	0.000	0.000
43	A	408	ARG	1	0.906	0.965	44.669	-6.346	-6.346	0.000	0.000	0.000	0.000
44	A	409	HIS	0	-0.021	-0.021	47.081	-0.213	-0.213	0.000	0.000	0.000	0.000
45	A	410	GLU	-1	-0.791	-0.875	46.961	6.229	6.229	0.000	0.000	0.000	0.000
46	A	411	PHE	0	0.039	-0.002	44.528	-0.143	-0.143	0.000	0.000	0.000	0.000
47	A	412	HIS	0	0.033	0.030	50.246	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	413	LYS	1	0.817	0.884	50.375	-6.360	-6.360	0.000	0.000	0.000	0.000
49	A	414	TRP	0	-0.002	-0.005	52.221	-0.121	-0.121	0.000	0.000	0.000	0.000
50	A	415	SER	0	0.000	-0.003	54.262	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	416	THR	0	-0.035	-0.014	56.372	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	417	ILE	0	-0.026	-0.003	55.443	-0.114	-0.114	0.000	0.000	0.000	0.000
53	A	418	ILE	0	0.028	0.022	55.928	-0.105	-0.105	0.000	0.000	0.000	0.000
54	A	419	GLU	-1	-0.891	-0.938	59.807	4.901	4.901	0.000	0.000	0.000	0.000
55	A	420	ASN	0	-0.013	-0.022	62.260	-0.132	-0.132	0.000	0.000	0.000	0.000
56	A	421	ASN	0	-0.006	-0.005	62.159	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	422	PHE	0	0.041	0.029	63.876	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	423	GLN	0	-0.065	-0.043	65.585	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	424	GLU	-1	-0.926	-0.949	66.566	4.689	4.689	0.000	0.000	0.000	0.000
60	A	425	GLY	0	0.041	0.015	67.885	-0.082	-0.082	0.000	0.000	0.000	0.000
61	A	426	HIS	0	0.041	0.010	69.344	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	427	LYS	1	0.925	0.973	71.652	-4.365	-4.365	0.000	0.000	0.000	0.000
63	A	428	ILE	0	-0.038	-0.024	70.361	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	429	LEU	0	0.006	0.007	72.769	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	430	SER	0	0.012	-0.012	74.935	-0.073	-0.073	0.000	0.000	0.000	0.000
66	A	431	ARG	1	0.911	0.956	76.827	-4.135	-4.135	0.000	0.000	0.000	0.000
67	A	432	LYS	1	0.892	0.966	77.200	-4.172	-4.172	0.000	0.000	0.000	0.000
68	A	433	ILE	0	0.034	0.012	77.800	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	434	GLN	0	0.036	0.028	81.057	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	435	LYS	1	0.925	0.964	82.435	-3.926	-3.926	0.000	0.000	0.000	0.000
71	A	436	PHE	0	-0.041	-0.032	80.371	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	437	GLU	-1	-0.968	-0.983	84.637	3.735	3.735	0.000	0.000	0.000	0.000
73	A	438	ASN	0	-0.088	-0.023	87.009	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	448	PHE	0	0.047	0.012	80.554	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	449	VAL	0	0.019	0.006	81.282	0.041	0.041	0.000	0.000	0.000	0.000
76	A	450	ASN	0	0.004	-0.003	80.580	0.041	0.041	0.000	0.000	0.000	0.000
77	A	451	TYR	0	0.002	0.004	73.303	0.038	0.038	0.000	0.000	0.000	0.000
78	A	452	ARG	1	1.006	0.997	74.835	-4.183	-4.183	0.000	0.000	0.000	0.000
79	A	453	THR	0	0.003	0.009	74.543	0.060	0.060	0.000	0.000	0.000	0.000
80	A	454	PHE	0	0.001	-0.009	75.049	0.030	0.030	0.000	0.000	0.000	0.000
81	A	455	GLU	-1	-0.834	-0.912	69.961	4.610	4.610	0.000	0.000	0.000	0.000
82	A	456	THR	0	-0.031	-0.026	70.201	0.085	0.085	0.000	0.000	0.000	0.000
83	A	457	ILE	0	-0.026	-0.012	69.657	0.048	0.048	0.000	0.000	0.000	0.000
84	A	458	VAL	0	0.025	0.021	66.806	0.049	0.049	0.000	0.000	0.000	0.000
85	A	459	LYS	1	0.849	0.932	65.628	-4.713	-4.713	0.000	0.000	0.000	0.000
86	A	460	GLN	0	0.008	-0.017	64.736	0.031	0.031	0.000	0.000	0.000	0.000
87	A	461	GLN	0	-0.054	-0.026	64.974	0.091	0.091	0.000	0.000	0.000	0.000
88	A	462	ILE	0	0.035	0.027	60.468	0.075	0.075	0.000	0.000	0.000	0.000
89	A	463	LYS	1	0.859	0.902	58.398	-5.362	-5.362	0.000	0.000	0.000	0.000
90	A	464	ALA	0	-0.030	-0.007	60.104	0.077	0.077	0.000	0.000	0.000	0.000
91	A	465	LEU	0	-0.004	-0.002	57.553	0.056	0.056	0.000	0.000	0.000	0.000
92	A	466	GLU	-1	-0.802	-0.870	55.038	5.791	5.791	0.000	0.000	0.000	0.000
93	A	467	GLU	-1	-0.788	-0.881	54.236	5.945	5.945	0.000	0.000	0.000	0.000
94	A	468	PRO	0	0.040	0.028	53.557	0.111	0.111	0.000	0.000	0.000	0.000
95	A	469	ALA	0	-0.017	0.005	52.084	0.113	0.113	0.000	0.000	0.000	0.000
96	A	470	VAL	0	-0.035	-0.018	49.169	0.159	0.159	0.000	0.000	0.000	0.000
97	A	471	ASP	-1	-0.905	-0.951	48.960	6.183	6.183	0.000	0.000	0.000	0.000
98	A	472	MET	0	-0.052	-0.019	48.147	0.144	0.144	0.000	0.000	0.000	0.000
99	A	473	LEU	0	-0.027	-0.010	43.425	0.164	0.164	0.000	0.000	0.000	0.000
100	A	474	HIS	1	0.831	0.893	44.516	-6.706	-6.706	0.000	0.000	0.000	0.000
101	A	475	THR	0	0.000	0.009	44.428	0.093	0.093	0.000	0.000	0.000	0.000
102	A	476	VAL	0	-0.018	-0.025	42.175	0.127	0.127	0.000	0.000	0.000	0.000
103	A	477	THR	0	-0.031	-0.034	40.130	0.190	0.190	0.000	0.000	0.000	0.000
104	A	478	ASP	-1	-0.810	-0.891	39.382	7.728	7.728	0.000	0.000	0.000	0.000
105	A	479	MET	0	-0.085	-0.032	39.825	0.181	0.181	0.000	0.000	0.000	0.000
106	A	480	VAL	0	-0.007	0.005	35.591	0.161	0.161	0.000	0.000	0.000	0.000
107	A	481	ARG	1	0.895	0.950	35.117	-8.373	-8.373	0.000	0.000	0.000	0.000
108	A	482	LEU	0	-0.071	-0.018	34.755	0.262	0.262	0.000	0.000	0.000	0.000
109	A	483	ALA	0	0.049	0.028	35.081	0.181	0.181	0.000	0.000	0.000	0.000
110	A	484	PHE	0	0.028	-0.008	31.110	0.271	0.271	0.000	0.000	0.000	0.000
111	A	485	THR	0	-0.053	-0.045	30.346	0.404	0.404	0.000	0.000	0.000	0.000
112	A	486	ASP	-1	-0.854	-0.932	30.899	9.139	9.139	0.000	0.000	0.000	0.000
113	A	487	VAL	0	-0.022	-0.001	27.197	0.222	0.222	0.000	0.000	0.000	0.000
114	A	488	SER	0	-0.017	-0.032	26.513	0.557	0.557	0.000	0.000	0.000	0.000
115	A	489	ILE	0	-0.037	-0.018	26.594	0.375	0.375	0.000	0.000	0.000	0.000
116	A	490	LYS	1	0.872	0.930	27.495	-10.563	-10.563	0.000	0.000	0.000	0.000
117	A	491	ASN	0	-0.057	-0.020	23.156	0.685	0.685	0.000	0.000	0.000	0.000
118	A	492	PHE	0	-0.016	-0.023	20.376	0.786	0.786	0.000	0.000	0.000	0.000
119	A	493	GLU	-1	-0.879	-0.932	23.675	10.733	10.733	0.000	0.000	0.000	0.000
120	A	494	GLU	-1	-0.918	-0.942	22.691	12.143	12.143	0.000	0.000	0.000	0.000
121	A	495	PHE	0	-0.031	-0.014	17.496	0.445	0.445	0.000	0.000	0.000	0.000
122	A	496	PHE	0	0.034	0.007	21.590	-0.138	-0.138	0.000	0.000	0.000	0.000
123	A	497	ASN	0	-0.033	-0.024	19.577	-1.266	-1.266	0.000	0.000	0.000	0.000
124	A	498	LEU	0	0.058	0.059	18.016	-0.255	-0.255	0.000	0.000	0.000	0.000
125	A	499	HIS	0	0.059	0.053	21.414	-0.214	-0.214	0.000	0.000	0.000	0.000
126	A	500	ARG	1	0.840	0.914	23.889	-12.889	-12.889	0.000	0.000	0.000	0.000
127	A	501	THR	0	-0.021	-0.030	21.885	-0.313	-0.313	0.000	0.000	0.000	0.000
128	A	502	ALA	0	0.037	0.024	24.113	-0.280	-0.280	0.000	0.000	0.000	0.000
129	A	503	LYS	1	0.929	0.965	25.634	-10.061	-10.061	0.000	0.000	0.000	0.000
130	A	504	SER	0	-0.071	-0.043	27.182	-0.300	-0.300	0.000	0.000	0.000	0.000
131	A	505	LYS	1	0.918	0.962	22.898	-13.272	-13.272	0.000	0.000	0.000	0.000
132	A	506	ILE	0	0.000	0.002	28.659	-0.307	-0.307	0.000	0.000	0.000	0.000
133	A	507	GLU	-1	-0.843	-0.917	31.017	8.609	8.609	0.000	0.000	0.000	0.000
134	A	508	ASP	-1	-0.918	-0.945	30.745	9.829	9.829	0.000	0.000	0.000	0.000
135	A	509	ILE	0	-0.062	-0.039	28.877	-0.253	-0.253	0.000	0.000	0.000	0.000
136	A	510	ARG	1	0.800	0.884	33.381	-8.065	-8.065	0.000	0.000	0.000	0.000
137	A	511	ALA	0	0.013	0.003	36.382	-0.258	-0.258	0.000	0.000	0.000	0.000
138	A	512	GLU	-1	-0.846	-0.895	35.481	8.191	8.191	0.000	0.000	0.000	0.000
139	A	513	GLN	0	-0.009	-0.021	35.638	-0.259	-0.259	0.000	0.000	0.000	0.000
140	A	514	GLU	-1	-0.701	-0.808	38.481	7.276	7.276	0.000	0.000	0.000	0.000
141	A	515	ARG	1	0.819	0.884	38.806	-8.185	-8.185	0.000	0.000	0.000	0.000
142	A	516	GLU	-1	-0.826	-0.883	40.728	7.211	7.211	0.000	0.000	0.000	0.000
143	A	517	GLY	0	0.035	0.004	42.370	-0.163	-0.163	0.000	0.000	0.000	0.000
144	A	518	GLU	-1	-0.786	-0.907	44.042	6.381	6.381	0.000	0.000	0.000	0.000
145	A	519	LYS	1	0.793	0.884	43.761	-7.379	-7.379	0.000	0.000	0.000	0.000
146	A	520	LEU	0	0.005	-0.002	45.160	-0.166	-0.166	0.000	0.000	0.000	0.000
147	A	521	ILE	0	0.008	0.011	47.272	-0.159	-0.159	0.000	0.000	0.000	0.000
148	A	522	ARG	1	0.733	0.812	50.012	-6.230	-6.230	0.000	0.000	0.000	0.000
149	A	523	LEU	0	-0.009	0.000	50.098	-0.139	-0.139	0.000	0.000	0.000	0.000
150	A	524	HIS	0	-0.025	-0.021	51.778	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	525	PHE	0	0.017	-0.003	53.545	-0.121	-0.121	0.000	0.000	0.000	0.000
152	A	526	GLN	0	-0.051	-0.023	55.215	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	527	MET	0	-0.045	-0.017	52.685	-0.093	-0.093	0.000	0.000	0.000	0.000
154	A	528	GLU	-1	-0.714	-0.843	57.383	5.348	5.348	0.000	0.000	0.000	0.000
155	A	529	GLN	0	-0.123	-0.036	59.805	-0.193	-0.193	0.000	0.000	0.000	0.000
156	A	530	ILE	0	-0.019	-0.010	60.804	-0.089	-0.089	0.000	0.000	0.000	0.000
157	A	531	VAL	0	-0.029	-0.001	63.472	0.030	0.030	0.000	0.000	0.000	0.000
158	A	532	TYR	0	-0.030	-0.010	62.522	0.028	0.028	0.000	0.000	0.000	0.000
159	A	573	SER	0	-0.035	-0.026	82.925	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	574	MET	0	-0.014	-0.015	80.231	0.034	0.034	0.000	0.000	0.000	0.000
161	A	575	GLU	-1	-0.824	-0.939	79.228	4.123	4.123	0.000	0.000	0.000	0.000
162	A	576	GLU	-1	-0.842	-0.910	78.283	3.987	3.987	0.000	0.000	0.000	0.000
163	A	577	ILE	0	-0.044	-0.022	76.696	0.059	0.059	0.000	0.000	0.000	0.000
164	A	578	PHE	0	-0.019	-0.006	74.726	0.074	0.074	0.000	0.000	0.000	0.000
165	A	579	GLN	0	0.012	-0.005	74.005	0.124	0.124	0.000	0.000	0.000	0.000
166	A	580	HIS	0	0.010	0.024	71.413	0.044	0.044	0.000	0.000	0.000	0.000
167	A	581	LEU	0	-0.012	-0.013	70.888	0.080	0.080	0.000	0.000	0.000	0.000
168	A	582	MET	0	0.004	0.011	69.172	0.084	0.084	0.000	0.000	0.000	0.000
169	A	583	ALA	0	-0.007	0.012	68.488	0.072	0.072	0.000	0.000	0.000	0.000
170	A	584	TYR	0	0.003	-0.034	63.552	0.040	0.040	0.000	0.000	0.000	0.000
171	A	585	HIS	0	0.027	0.013	64.365	0.038	0.038	0.000	0.000	0.000	0.000
172	A	586	GLN	0	0.005	0.020	63.784	0.131	0.131	0.000	0.000	0.000	0.000
173	A	587	GLU	-1	-0.854	-0.914	61.446	5.197	5.197	0.000	0.000	0.000	0.000
174	A	588	ALA	0	0.034	0.011	60.203	0.102	0.102	0.000	0.000	0.000	0.000
175	A	589	SER	0	-0.042	-0.034	59.068	0.096	0.096	0.000	0.000	0.000	0.000
176	A	590	LYS	1	0.880	0.941	58.275	-5.054	-5.054	0.000	0.000	0.000	0.000
177	A	591	ARG	1	0.820	0.895	55.742	-5.232	-5.232	0.000	0.000	0.000	0.000
178	A	592	ILE	0	0.010	0.023	54.327	0.145	0.145	0.000	0.000	0.000	0.000
179	A	593	SER	0	0.013	-0.012	53.680	0.093	0.093	0.000	0.000	0.000	0.000
180	A	594	SER	0	-0.067	-0.018	51.675	0.106	0.106	0.000	0.000	0.000	0.000
181	A	595	HIS	0	-0.022	-0.042	49.107	0.241	0.241	0.000	0.000	0.000	0.000
182	A	596	ILE	0	0.028	0.019	48.900	0.139	0.139	0.000	0.000	0.000	0.000
183	A	597	PRO	0	0.019	0.009	47.379	0.151	0.151	0.000	0.000	0.000	0.000
184	A	598	LEU	0	-0.020	0.007	44.303	0.181	0.181	0.000	0.000	0.000	0.000
185	A	599	ILE	0	0.005	0.007	44.108	0.211	0.211	0.000	0.000	0.000	0.000
186	A	600	ILE	0	0.035	0.007	43.231	0.210	0.210	0.000	0.000	0.000	0.000
187	A	601	GLN	0	0.006	0.009	40.898	0.173	0.173	0.000	0.000	0.000	0.000
188	A	602	PHE	0	-0.025	-0.002	38.681	0.257	0.257	0.000	0.000	0.000	0.000
189	A	603	PHE	0	0.028	0.020	38.386	0.237	0.237	0.000	0.000	0.000	0.000
190	A	604	MET	0	-0.050	-0.014	37.612	0.243	0.243	0.000	0.000	0.000	0.000
191	A	605	LEU	0	0.012	0.014	35.468	0.064	0.064	0.000	0.000	0.000	0.000
192	A	606	GLN	0	-0.023	-0.019	34.967	0.432	0.432	0.000	0.000	0.000	0.000
193	A	607	THR	0	0.010	-0.003	33.787	0.336	0.336	0.000	0.000	0.000	0.000
194	A	608	TYR	0	-0.070	-0.053	32.654	0.316	0.316	0.000	0.000	0.000	0.000
195	A	609	GLY	0	0.061	0.012	31.243	0.328	0.328	0.000	0.000	0.000	0.000
196	A	610	GLN	0	0.013	0.008	29.356	0.436	0.436	0.000	0.000	0.000	0.000
197	A	611	GLN	0	-0.019	-0.015	28.269	0.577	0.577	0.000	0.000	0.000	0.000
198	A	612	LEU	0	0.011	0.019	27.012	0.457	0.457	0.000	0.000	0.000	0.000
199	A	613	GLN	0	-0.009	-0.012	24.938	0.396	0.396	0.000	0.000	0.000	0.000
200	A	614	LYS	1	0.887	0.927	23.409	-10.064	-10.064	0.000	0.000	0.000	0.000
201	A	615	ALA	0	-0.010	-0.002	23.208	0.536	0.536	0.000	0.000	0.000	0.000
202	A	616	MET	0	0.009	0.012	21.082	0.421	0.421	0.000	0.000	0.000	0.000
203	A	617	LEU	0	0.027	0.017	18.735	0.792	0.792	0.000	0.000	0.000	0.000
204	A	618	GLN	0	-0.015	-0.005	18.220	0.702	0.702	0.000	0.000	0.000	0.000
205	A	619	LEU	0	-0.044	-0.024	17.778	0.402	0.402	0.000	0.000	0.000	0.000
206	A	620	LEU	0	0.019	0.015	13.166	0.969	0.969	0.000	0.000	0.000	0.000
207	A	621	GLN	0	-0.064	-0.005	13.744	1.049	1.049	0.000	0.000	0.000	0.000
208	A	622	ASP	-1	-0.848	-0.911	14.647	21.731	21.731	0.000	0.000	0.000	0.000
209	A	623	LYS	1	0.896	0.927	6.284	-41.338	-41.338	0.000	0.000	0.000	0.000
210	A	624	ASP	-1	-0.889	-0.933	10.293	31.355	31.355	0.000	0.000	0.000	0.000
211	A	625	THR	0	-0.051	-0.048	12.131	-1.020	-1.020	0.000	0.000	0.000	0.000
212	A	626	TYR	0	-0.036	-0.038	8.901	-0.478	-0.478	0.000	0.000	0.000	0.000
213	A	627	SER	0	0.048	0.010	10.709	-0.264	-0.264	0.000	0.000	0.000	0.000
214	A	628	TRP	0	-0.013	-0.004	12.717	-1.400	-1.400	0.000	0.000	0.000	0.000
215	A	629	LEU	0	0.000	-0.004	15.702	-1.422	-1.422	0.000	0.000	0.000	0.000
216	A	630	LEU	0	0.011	0.009	11.907	-1.040	-1.040	0.000	0.000	0.000	0.000
217	A	631	LYS	1	0.881	0.957	15.875	-14.663	-14.663	0.000	0.000	0.000	0.000
218	A	632	GLU	-1	-0.872	-0.937	17.463	16.755	16.755	0.000	0.000	0.000	0.000
219	A	633	ARG	1	0.910	0.967	17.959	-16.631	-16.631	0.000	0.000	0.000	0.000

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