FMO DATABASE

FMODB ID: 72R4K

Calculation Name: 3E57-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3E57

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9X1A2

Base Structure: X-ray

Registration Date: 2023-09-20

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2036497.305993
FMO2-HF: Nuclear repulsion	1964338.982289
FMO2-HF: Total energy	-72158.323703
FMO2-MP2: Total energy	-72372.274527

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
111.102	124.535	10.928	-11.076	-13.283	0.085

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.856 / q_NPA : -0.932

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	6	ILE	0	-0.003	-0.011	2.181	2.177	4.590	1.676	-1.529	-2.559	0.004
4	A	7	LEU	0	-0.030	-0.012	4.595	-5.025	-4.936	-0.001	-0.018	-0.069	0.000
5	A	8	VAL	0	-0.031	-0.017	8.284	0.700	0.700	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.041	0.022	10.822	-1.232	-1.232	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.954	0.980	14.607	-13.682	-13.682	0.000	0.000	0.000	0.000
8	A	11	THR	0	0.027	0.003	17.155	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.960	-0.983	18.897	11.896	11.896	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.863	-0.939	19.512	13.633	13.633	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.018	-0.019	18.644	-0.280	-0.280	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.016	-0.012	20.667	-0.444	-0.444	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.901	0.965	23.905	-11.563	-11.563	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.956	-0.979	23.019	11.476	11.476	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.031	-0.029	20.953	-0.254	-0.254	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.011	0.019	25.342	-0.285	-0.285	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.980	-0.990	25.503	11.257	11.257	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.035	-0.032	22.347	-0.324	-0.324	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.793	-0.870	24.745	13.770	13.770	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.019	-0.019	24.077	-0.514	-0.514	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.018	-0.017	22.906	0.568	0.568	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.031	0.002	24.261	-0.803	-0.803	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.962	0.992	24.762	-10.300	-10.300	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.022	0.015	22.909	-0.289	-0.289	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.001	-0.001	25.764	0.311	0.311	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.064	0.018	18.851	0.226	0.226	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.945	-0.969	22.606	11.617	11.617	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.867	-0.947	23.738	11.650	11.650	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.033	-0.012	15.961	0.259	0.259	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.015	-0.015	18.212	0.677	0.677	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.009	-0.015	19.473	0.584	0.584	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.015	0.021	17.553	0.242	0.242	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.005	-0.004	14.325	0.452	0.452	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.828	-0.925	16.377	16.597	16.597	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.095	-0.028	18.374	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.043	-0.040	18.210	-0.473	-0.473	0.000	0.000	0.000	0.000
37	A	40	GLY	0	-0.016	0.011	14.201	0.498	0.498	0.000	0.000	0.000	0.000
38	A	41	PHE	0	-0.072	-0.041	12.165	-0.593	-0.593	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.036	0.022	6.642	1.237	1.237	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.823	0.896	7.311	-24.740	-24.740	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.859	-0.934	2.642	29.750	32.280	0.481	-1.636	-1.374	-0.020
42	A	45	ARG	1	0.902	0.952	2.023	-99.856	-96.747	8.000	-5.196	-5.913	0.069
43	A	46	ASP	-1	-0.891	-0.944	4.741	35.186	35.485	-0.001	-0.011	-0.288	0.000
44	A	47	GLU	-1	-1.027	-1.014	6.951	19.534	19.534	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.055	-0.038	7.860	-1.891	-1.891	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.990	-0.981	8.271	31.767	31.767	0.000	0.000	0.000	0.000
47	A	50	TYR	0	0.006	-0.007	10.112	-1.533	-1.533	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.783	-0.853	12.961	16.487	16.487	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.857	-0.942	14.540	16.460	16.460	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.076	-0.047	16.407	-1.055	-1.055	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.111	-0.045	12.651	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.885	0.963	13.675	-17.447	-17.447	0.000	0.000	0.000	0.000
53	A	56	GLN	0	0.069	0.026	8.103	5.124	5.124	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.004	-0.006	10.081	-1.615	-1.615	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.052	-0.014	8.830	2.744	2.744	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.013	0.003	9.943	-2.918	-2.918	0.000	0.000	0.000	0.000
57	A	60	TYR	0	0.025	0.009	12.262	0.754	0.754	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.025	0.004	14.865	-1.772	-1.772	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.017	0.018	17.156	0.161	0.161	0.000	0.000	0.000	0.000
60	A	63	ILE	0	0.011	0.013	18.562	-0.451	-0.451	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.024	-0.023	21.779	-0.460	-0.460	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.852	-0.917	25.588	11.434	11.434	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.022	-0.019	27.748	-0.311	-0.311	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.957	-0.982	30.609	9.568	9.568	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.862	0.919	29.162	-10.090	-10.090	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.001	0.000	24.110	0.258	0.258	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.030	-0.009	19.875	-0.321	-0.321	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.024	-0.008	21.851	0.372	0.372	0.000	0.000	0.000	0.000
69	A	72	THR	0	0.017	0.008	17.503	-0.468	-0.468	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.946	0.974	20.553	-12.874	-12.874	0.000	0.000	0.000	0.000
71	A	74	ARG	1	1.008	1.020	11.768	-24.542	-24.542	0.000	0.000	0.000	0.000
72	A	87	TYR	0	-0.036	-0.041	22.021	-0.160	-0.160	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.037	-0.007	17.058	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.005	-0.016	19.775	-0.309	-0.309	0.000	0.000	0.000	0.000
75	A	90	GLY	0	-0.019	-0.014	17.542	-0.501	-0.501	0.000	0.000	0.000	0.000
76	A	91	ILE	0	-0.034	-0.008	12.800	0.069	0.069	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.052	0.022	11.674	-0.736	-0.736	0.000	0.000	0.000	0.000
78	A	93	GLY	0	0.003	0.001	7.668	1.654	1.654	0.000	0.000	0.000	0.000
79	A	94	HIS	0	-0.014	-0.024	3.831	3.008	3.394	0.004	-0.153	-0.237	0.001
80	A	95	VAL	0	0.000	0.020	5.927	0.886	0.886	0.000	0.000	0.000	0.000
81	A	96	ARG	1	0.912	0.950	2.545	-76.826	-72.219	0.769	-2.533	-2.843	0.031
82	A	97	GLU	-1	-0.810	-0.915	5.257	22.462	22.462	0.000	0.000	0.000	0.000
83	A	98	GLY	0	-0.051	-0.027	6.394	-3.044	-3.044	0.000	0.000	0.000	0.000
84	A	99	ASP	-1	-0.806	-0.885	7.754	36.585	36.585	0.000	0.000	0.000	0.000
85	A	100	GLY	0	-0.010	-0.024	9.674	-2.149	-2.149	0.000	0.000	0.000	0.000
86	A	101	ALA	0	-0.033	0.002	12.413	0.622	0.622	0.000	0.000	0.000	0.000
87	A	102	THR	0	0.002	0.005	15.003	-0.271	-0.271	0.000	0.000	0.000	0.000
88	A	103	PRO	0	0.054	0.021	12.735	1.179	1.179	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.913	0.963	13.681	-13.283	-13.283	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.950	-0.980	15.823	16.770	16.770	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.007	0.006	10.081	0.596	0.596	0.000	0.000	0.000	0.000
92	A	107	PHE	0	0.008	-0.007	11.282	1.754	1.754	0.000	0.000	0.000	0.000
93	A	108	LEU	0	-0.013	-0.011	12.750	0.433	0.433	0.000	0.000	0.000	0.000
94	A	109	LYS	1	0.977	1.007	11.480	-23.684	-23.684	0.000	0.000	0.000	0.000
95	A	110	GLY	0	-0.005	-0.013	9.403	0.945	0.945	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.008	-0.002	10.028	0.921	0.921	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.980	-0.986	12.717	18.931	18.931	0.000	0.000	0.000	0.000
98	A	113	ARG	1	0.685	0.815	5.951	-42.931	-42.931	0.000	0.000	0.000	0.000
99	A	114	GLU	-1	-0.870	-0.938	9.060	27.084	27.084	0.000	0.000	0.000	0.000
100	A	115	VAL	0	0.048	0.029	9.969	-0.725	-0.725	0.000	0.000	0.000	0.000
101	A	116	ASN	0	-0.040	-0.029	13.580	-1.272	-1.272	0.000	0.000	0.000	0.000
102	A	117	GLU	-1	-0.922	-0.955	7.619	41.045	41.045	0.000	0.000	0.000	0.000
103	A	118	GLU	-1	-0.900	-0.938	11.967	21.516	21.516	0.000	0.000	0.000	0.000
104	A	119	VAL	0	-0.038	-0.031	13.933	-1.766	-1.766	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.961	-0.982	17.266	15.263	15.263	0.000	0.000	0.000	0.000
106	A	121	VAL	0	0.030	0.004	18.911	-0.909	-0.909	0.000	0.000	0.000	0.000
107	A	122	SER	0	-0.051	-0.019	21.288	0.249	0.249	0.000	0.000	0.000	0.000
108	A	123	LEU	0	0.009	-0.001	18.767	-0.565	-0.565	0.000	0.000	0.000	0.000
109	A	124	ARG	1	0.899	0.946	23.219	-10.607	-10.607	0.000	0.000	0.000	0.000
110	A	125	GLU	-1	-0.952	-0.983	25.037	10.680	10.680	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.002	0.014	17.890	0.121	0.121	0.000	0.000	0.000	0.000
112	A	127	GLU	-1	-0.964	-0.970	22.424	11.266	11.266	0.000	0.000	0.000	0.000
113	A	128	PHE	0	-0.024	-0.012	19.314	0.305	0.305	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.005	-0.016	22.040	-0.692	-0.692	0.000	0.000	0.000	0.000
115	A	130	GLY	0	0.000	-0.028	22.002	-0.759	-0.759	0.000	0.000	0.000	0.000
116	A	131	LEU	0	-0.017	0.010	18.812	0.838	0.838	0.000	0.000	0.000	0.000
117	A	132	ILE	0	-0.025	-0.016	18.486	-0.921	-0.921	0.000	0.000	0.000	0.000
118	A	133	ASN	0	0.029	0.015	18.721	1.839	1.839	0.000	0.000	0.000	0.000
119	A	134	SER	0	0.021	0.011	19.874	-0.579	-0.579	0.000	0.000	0.000	0.000
120	A	135	SER	0	-0.031	-0.050	20.275	0.713	0.713	0.000	0.000	0.000	0.000
121	A	136	THR	0	-0.025	-0.016	22.223	0.070	0.070	0.000	0.000	0.000	0.000
122	A	137	THR	0	-0.027	-0.010	18.422	0.119	0.119	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.893	-0.961	16.898	16.361	16.361	0.000	0.000	0.000	0.000
124	A	139	VAL	0	0.061	0.033	12.774	0.283	0.283	0.000	0.000	0.000	0.000
125	A	140	SER	0	-0.056	-0.028	14.554	0.570	0.570	0.000	0.000	0.000	0.000
126	A	141	ARG	1	0.853	0.928	16.973	-15.112	-15.112	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.026	0.044	12.379	-0.465	-0.465	0.000	0.000	0.000	0.000
128	A	143	HIS	0	-0.078	-0.033	9.948	2.776	2.776	0.000	0.000	0.000	0.000
129	A	144	LEU	0	-0.011	-0.004	13.620	-1.845	-1.845	0.000	0.000	0.000	0.000
130	A	145	GLY	0	0.010	0.007	14.127	1.512	1.512	0.000	0.000	0.000	0.000
131	A	146	ALA	0	-0.017	-0.006	15.179	-1.440	-1.440	0.000	0.000	0.000	0.000
132	A	147	LEU	0	-0.008	0.000	16.531	0.722	0.722	0.000	0.000	0.000	0.000
133	A	148	PHE	0	0.016	0.000	16.349	-0.807	-0.807	0.000	0.000	0.000	0.000
134	A	149	LEU	0	0.004	0.008	20.097	0.191	0.191	0.000	0.000	0.000	0.000
135	A	150	GLY	0	0.035	0.000	21.093	-0.142	-0.142	0.000	0.000	0.000	0.000
136	A	151	ARG	1	0.925	0.978	22.021	-11.260	-11.260	0.000	0.000	0.000	0.000
137	A	152	GLY	0	0.024	-0.014	24.739	0.088	0.088	0.000	0.000	0.000	0.000
138	A	153	LYS	1	0.883	0.978	25.590	-10.929	-10.929	0.000	0.000	0.000	0.000
139	A	154	PHE	0	0.053	0.018	20.947	0.479	0.479	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.094	-0.049	23.477	-0.908	-0.908	0.000	0.000	0.000	0.000
141	A	156	SER	0	-0.012	-0.013	22.645	-0.295	-0.295	0.000	0.000	0.000	0.000
142	A	157	VAL	0	0.040	0.033	18.718	0.451	0.451	0.000	0.000	0.000	0.000
143	A	158	LYS	1	0.867	0.949	15.577	-19.813	-19.813	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.906	-0.959	14.259	21.680	21.680	0.000	0.000	0.000	0.000
145	A	160	LYS	1	0.934	0.947	17.615	-13.483	-13.483	0.000	0.000	0.000	0.000
146	A	161	ASP	-1	-0.972	-0.986	18.827	15.534	15.534	0.000	0.000	0.000	0.000
147	A	162	LEU	0	-0.061	0.007	12.997	0.391	0.391	0.000	0.000	0.000	0.000
148	A	163	PHE	0	0.007	-0.017	12.817	0.042	0.042	0.000	0.000	0.000	0.000
149	A	164	GLU	-1	-0.952	-0.961	18.775	12.647	12.647	0.000	0.000	0.000	0.000
150	A	165	TRP	0	-0.017	-0.033	21.404	0.489	0.489	0.000	0.000	0.000	0.000
151	A	166	GLU	-1	-0.919	-0.955	23.311	10.939	10.939	0.000	0.000	0.000	0.000
152	A	167	LEU	0	0.008	0.006	25.260	0.368	0.368	0.000	0.000	0.000	0.000
153	A	168	ILE	0	-0.010	0.009	27.451	-0.526	-0.526	0.000	0.000	0.000	0.000
154	A	169	LYS	1	0.940	0.973	29.572	-8.612	-8.612	0.000	0.000	0.000	0.000
155	A	170	LEU	0	0.076	0.030	29.105	0.043	0.043	0.000	0.000	0.000	0.000
156	A	171	GLU	-1	-0.960	-0.984	32.024	8.660	8.660	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.877	-0.938	32.060	9.759	9.759	0.000	0.000	0.000	0.000
158	A	173	LEU	0	0.000	0.002	26.503	0.182	0.182	0.000	0.000	0.000	0.000
159	A	174	GLU	-1	-0.920	-0.953	30.235	9.613	9.613	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.930	0.969	32.444	-9.789	-9.789	0.000	0.000	0.000	0.000
161	A	176	PHE	0	-0.009	-0.020	27.532	0.021	0.021	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.011	-0.011	27.343	0.316	0.316	0.000	0.000	0.000	0.000
163	A	178	GLY	0	-0.017	-0.003	28.368	0.140	0.140	0.000	0.000	0.000	0.000
164	A	179	VAL	0	-0.081	-0.042	26.978	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	180	MET	0	-0.061	0.000	23.511	0.479	0.479	0.000	0.000	0.000	0.000
166	A	181	GLU	-1	-0.890	-0.952	22.292	12.409	12.409	0.000	0.000	0.000	0.000
167	A	182	GLY	0	0.002	-0.014	20.467	0.594	0.594	0.000	0.000	0.000	0.000
168	A	183	TRP	0	0.042	0.017	14.039	-0.617	-0.617	0.000	0.000	0.000	0.000
169	A	184	SER	0	0.049	0.043	19.378	-0.350	-0.350	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.996	1.008	21.354	-12.072	-12.072	0.000	0.000	0.000	0.000
171	A	186	ILE	0	-0.033	-0.010	21.800	-0.572	-0.572	0.000	0.000	0.000	0.000
172	A	187	SER	0	0.035	-0.002	20.831	-0.336	-0.336	0.000	0.000	0.000	0.000
173	A	188	ALA	0	0.017	0.009	23.375	-0.365	-0.365	0.000	0.000	0.000	0.000
174	A	189	ALA	0	-0.022	-0.002	26.244	-0.445	-0.445	0.000	0.000	0.000	0.000
175	A	190	VAL	0	-0.020	-0.008	25.127	-0.453	-0.453	0.000	0.000	0.000	0.000
176	A	191	LEU	0	0.019	-0.004	24.449	-0.366	-0.366	0.000	0.000	0.000	0.000
177	A	192	LEU	0	-0.016	-0.012	27.878	-0.336	-0.336	0.000	0.000	0.000	0.000
178	A	193	ASN	0	-0.046	-0.017	31.018	-0.537	-0.537	0.000	0.000	0.000	0.000
179	A	194	LEU	0	-0.060	-0.020	27.566	-0.270	-0.270	0.000	0.000	0.000	0.000
180	A	195	PHE	0	-0.058	-0.014	28.725	-0.339	-0.339	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)