FMO DATABASE

FMODB ID: 89GKY

Calculation Name: 3ER6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ER6

Chain ID: A

ChEMBL ID:

UniProt ID: Q87I90

Base Structure: X-ray

Registration Date: 2023-09-22

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2118476.172798
FMO2-HF: Nuclear repulsion	2044483.399666
FMO2-HF: Total energy	-73992.773131
FMO2-MP2: Total energy	-74210.767669

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:7:LYS)

Summations of interaction energy for fragment #1(A:7:LYS)

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.
-85.415	-82.836	0.027	-1.127	-1.479	0

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.926 / q_NPA : 0.948

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	9	LEU	0	-0.021	0.012	3.866	4.602	6.477	-0.016	-0.943	-0.916	0.001
4	A	10	ARG	1	0.857	0.929	6.692	27.887	27.887	0.000	0.000	0.000	0.000
5	A	11	VAL	0	0.016	0.014	10.457	1.537	1.537	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.008	-0.008	13.684	-0.474	-0.474	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.001	-0.005	16.908	0.567	0.567	0.000	0.000	0.000	0.000
8	A	14	LEU	0	0.030	0.026	20.014	0.313	0.313	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.032	0.005	23.391	0.372	0.372	0.000	0.000	0.000	0.000
10	A	16	PRO	0	-0.014	-0.008	26.177	0.172	0.172	0.000	0.000	0.000	0.000
11	A	17	THR	0	0.053	0.022	29.338	0.302	0.302	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.039	0.028	31.291	-0.113	-0.113	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.815	0.886	32.194	8.875	8.875	0.000	0.000	0.000	0.000
14	A	20	TYR	0	0.017	-0.005	32.105	0.345	0.345	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.026	0.022	26.970	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.032	0.019	26.921	-0.383	-0.383	0.000	0.000	0.000	0.000
17	A	23	SER	0	0.034	0.023	26.494	-0.349	-0.349	0.000	0.000	0.000	0.000
18	A	24	ILE	0	0.026	0.023	21.749	-0.322	-0.322	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.021	-0.001	21.834	-0.588	-0.588	0.000	0.000	0.000	0.000
20	A	26	SER	0	0.082	0.041	21.982	-0.321	-0.321	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.070	-0.053	20.077	-0.115	-0.115	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.015	-0.016	16.661	-0.569	-0.569	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.874	-0.935	17.384	-13.392	-13.392	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.035	-0.002	18.076	-0.269	-0.269	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.017	-0.010	13.778	-0.394	-0.394	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.859	-0.917	13.600	-21.182	-21.182	0.000	0.000	0.000	0.000
27	A	33	THR	0	-0.003	-0.005	14.572	-0.432	-0.432	0.000	0.000	0.000	0.000
28	A	34	ALA	0	-0.020	-0.015	14.154	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.011	-0.012	10.282	-0.499	-0.499	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.951	-0.968	11.246	-17.716	-17.716	0.000	0.000	0.000	0.000
31	A	37	PHE	0	-0.060	-0.046	13.941	0.285	0.285	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.042	-0.009	9.781	0.510	0.510	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.962	-0.976	10.056	-20.180	-20.180	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.022	-0.003	2.980	-4.583	-3.879	0.043	-0.184	-0.563	-0.001
35	A	41	GLN	0	-0.008	-0.017	6.868	0.082	0.082	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.018	-0.004	4.821	-3.013	-3.013	0.000	0.000	0.000	0.000
37	A	43	PHE	0	0.022	0.003	5.674	-2.560	-2.560	0.000	0.000	0.000	0.000
38	A	44	MET	0	-0.027	0.014	6.844	0.651	0.651	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.029	-0.035	10.749	0.939	0.939	0.000	0.000	0.000	0.000
40	A	46	HIS	0	0.024	-0.003	11.398	1.414	1.414	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.009	0.012	16.512	0.586	0.586	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.030	-0.008	19.368	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	49	THR	0	0.006	-0.013	22.149	0.301	0.301	0.000	0.000	0.000	0.000
44	A	50	PRO	0	0.056	0.024	25.876	-0.195	-0.195	0.000	0.000	0.000	0.000
45	A	51	ASN	0	0.021	0.018	28.046	-0.198	-0.198	0.000	0.000	0.000	0.000
46	A	52	ASN	0	-0.005	-0.016	24.027	-0.152	-0.152	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.913	0.972	26.226	10.398	10.398	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.010	0.001	28.209	-0.228	-0.228	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.006	0.016	27.440	0.430	0.430	0.000	0.000	0.000	0.000
50	A	56	ILE	0	0.019	0.011	30.429	0.014	0.014	0.000	0.000	0.000	0.000
51	A	57	GLY	0	0.036	0.030	33.298	0.049	0.049	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.860	0.910	33.957	8.889	8.889	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.027	0.001	35.868	-0.173	-0.173	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.005	0.008	37.883	0.057	0.057	0.000	0.000	0.000	0.000
55	A	61	ILE	0	0.011	0.025	31.162	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.015	-0.020	32.020	0.037	0.037	0.000	0.000	0.000	0.000
57	A	63	VAL	0	0.024	0.012	25.797	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	64	GLN	0	-0.022	-0.023	24.941	0.468	0.468	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.021	0.036	22.241	-0.360	-0.360	0.000	0.000	0.000	0.000
60	A	66	THR	0	0.029	0.003	18.098	0.523	0.523	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.005	0.005	17.120	-0.830	-0.830	0.000	0.000	0.000	0.000
62	A	68	GLN	0	-0.010	-0.008	19.134	1.403	1.403	0.000	0.000	0.000	0.000
63	A	69	TRP	0	0.029	0.006	19.395	-1.077	-1.077	0.000	0.000	0.000	0.000
64	A	70	GLN	0	0.072	0.037	19.722	-0.939	-0.939	0.000	0.000	0.000	0.000
65	A	71	SER	0	-0.075	-0.026	16.422	0.064	0.064	0.000	0.000	0.000	0.000
66	A	72	PHE	0	-0.053	-0.034	13.350	-1.754	-1.754	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.800	-0.890	15.344	-16.606	-16.606	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.007	-0.001	9.114	0.231	0.231	0.000	0.000	0.000	0.000
69	A	75	THR	0	0.000	-0.023	12.293	-1.943	-1.943	0.000	0.000	0.000	0.000
70	A	76	ASN	0	0.052	0.056	7.595	-0.494	-0.494	0.000	0.000	0.000	0.000
71	A	77	ILE	0	0.015	0.016	11.301	1.355	1.355	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.016	0.024	14.198	-0.722	-0.722	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.007	0.002	17.285	0.729	0.729	0.000	0.000	0.000	0.000
74	A	80	ILE	0	-0.007	-0.004	20.001	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.042	0.008	23.742	0.326	0.326	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.042	-0.041	26.107	0.260	0.260	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.023	0.001	29.887	-0.221	-0.221	0.000	0.000	0.000	0.000
78	A	84	GLY	0	-0.048	-0.009	32.329	0.253	0.253	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.834	-0.927	35.210	-7.766	-7.766	0.000	0.000	0.000	0.000
80	A	86	PRO	0	0.004	-0.001	35.315	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.016	0.011	37.238	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	88	GLU	-1	-0.884	-0.907	39.408	-7.963	-7.963	0.000	0.000	0.000	0.000
83	A	89	SER	0	0.001	-0.028	35.499	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.000	0.003	33.644	-0.231	-0.231	0.000	0.000	0.000	0.000
85	A	91	ASP	-1	-0.844	-0.921	35.451	-8.381	-8.381	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.735	0.847	37.231	8.286	8.286	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.073	-0.021	30.814	-0.193	-0.193	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.805	-0.914	29.423	-10.462	-10.462	0.000	0.000	0.000	0.000
89	A	95	PRO	0	0.008	0.004	30.896	-0.248	-0.248	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.052	0.025	28.033	-0.233	-0.233	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.022	-0.007	25.037	-0.501	-0.501	0.000	0.000	0.000	0.000
92	A	98	PHE	0	-0.016	-0.019	26.339	-0.387	-0.387	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.892	-0.950	27.160	-10.824	-10.824	0.000	0.000	0.000	0.000
94	A	100	TRP	0	-0.037	-0.020	19.032	-0.134	-0.134	0.000	0.000	0.000	0.000
95	A	101	ILE	0	-0.027	-0.018	22.304	-0.619	-0.619	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.947	0.979	22.869	10.196	10.196	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.864	-0.935	21.494	-14.135	-14.135	0.000	0.000	0.000	0.000
98	A	104	LEU	0	-0.035	-0.013	16.758	-0.554	-0.554	0.000	0.000	0.000	0.000
99	A	105	HIS	0	0.007	0.002	18.669	-0.801	-0.801	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.048	-0.023	20.384	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.743	0.871	16.723	16.164	16.164	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.003	0.010	16.264	-0.877	-0.877	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.070	-0.053	14.643	-0.449	-0.449	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.770	0.890	13.123	17.097	17.097	0.000	0.000	0.000	0.000
105	A	111	ILE	0	0.012	0.012	16.291	-0.358	-0.358	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.008	-0.011	17.596	0.552	0.552	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.013	0.022	20.659	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	114	ILE	0	-0.006	-0.018	23.059	0.241	0.241	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.789	-0.873	25.993	-9.281	-9.281	0.000	0.000	0.000	0.000
110	A	116	THR	0	-0.003	-0.024	29.779	-0.184	-0.184	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.025	0.031	27.551	0.103	0.103	0.000	0.000	0.000	0.000
112	A	118	ILE	0	-0.053	-0.042	27.686	-0.153	-0.153	0.000	0.000	0.000	0.000
113	A	119	PHE	0	0.027	0.006	29.133	0.046	0.046	0.000	0.000	0.000	0.000
114	A	120	VAL	0	-0.007	0.009	27.927	0.112	0.112	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.004	-0.008	24.690	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	122	ALA	0	-0.001	0.017	27.888	0.007	0.007	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.868	0.935	31.217	8.855	8.855	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.041	-0.018	28.125	0.090	0.090	0.000	0.000	0.000	0.000
119	A	125	GLY	0	-0.021	-0.006	29.632	-0.115	-0.115	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.070	-0.038	23.801	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.024	-0.005	26.120	-0.278	-0.278	0.000	0.000	0.000	0.000
122	A	128	GLN	0	0.041	0.029	26.916	0.240	0.240	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.118	-0.084	27.607	0.565	0.565	0.000	0.000	0.000	0.000
124	A	130	ASN	0	-0.036	-0.023	31.027	0.075	0.075	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.877	0.928	31.238	8.547	8.547	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.042	0.010	30.489	-0.348	-0.348	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.064	-0.013	29.243	0.192	0.192	0.000	0.000	0.000	0.000
128	A	134	MET	0	0.030	0.018	31.852	-0.175	-0.175	0.000	0.000	0.000	0.000
129	A	135	HIS	0	-0.034	-0.014	33.016	0.427	0.427	0.000	0.000	0.000	0.000
130	A	136	SER	0	0.045	-0.011	35.733	0.033	0.033	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.063	-0.009	38.622	0.188	0.188	0.000	0.000	0.000	0.000
132	A	138	PHE	0	0.046	0.008	35.846	0.059	0.059	0.000	0.000	0.000	0.000
133	A	139	ALA	0	-0.023	-0.007	37.767	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	140	HIS	0	-0.025	-0.021	38.670	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	141	LEU	0	0.028	0.009	39.236	0.027	0.027	0.000	0.000	0.000	0.000
136	A	142	PHE	0	0.010	-0.017	32.879	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.003	0.006	38.125	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.887	-0.940	40.864	-6.593	-6.593	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.084	-0.042	38.703	0.041	0.041	0.000	0.000	0.000	0.000
140	A	146	PHE	0	-0.005	-0.003	34.599	-0.193	-0.193	0.000	0.000	0.000	0.000
141	A	147	PRO	0	0.007	0.025	38.570	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.916	-0.964	37.604	-7.788	-7.788	0.000	0.000	0.000	0.000
143	A	149	ILE	0	-0.058	-0.009	32.958	-0.174	-0.174	0.000	0.000	0.000	0.000
144	A	150	MET	0	0.033	0.030	35.849	0.090	0.090	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.012	0.007	34.695	-0.263	-0.263	0.000	0.000	0.000	0.000
146	A	152	MET	0	0.002	0.003	32.607	0.301	0.301	0.000	0.000	0.000	0.000
147	A	153	THR	0	-0.010	-0.023	34.633	-0.114	-0.114	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.952	-0.959	36.422	-7.340	-7.340	0.000	0.000	0.000	0.000
149	A	155	GLN	0	-0.084	-0.043	29.350	0.046	0.046	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.976	0.975	30.449	8.464	8.464	0.000	0.000	0.000	0.000
151	A	157	ALA	0	-0.011	-0.004	25.704	-0.168	-0.168	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.016	0.011	26.463	0.266	0.266	0.000	0.000	0.000	0.000
153	A	159	ILE	0	0.005	0.001	20.841	-0.335	-0.335	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.801	-0.886	23.666	-9.936	-9.936	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.036	0.018	22.430	-0.245	-0.245	0.000	0.000	0.000	0.000
156	A	162	ASN	0	-0.014	-0.007	15.982	-0.508	-0.508	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.005	0.014	19.190	-0.561	-0.561	0.000	0.000	0.000	0.000
158	A	164	TYR	0	-0.047	-0.051	16.658	0.387	0.387	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.002	0.014	22.275	-0.051	-0.051	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.012	-0.027	24.521	0.233	0.233	0.000	0.000	0.000	0.000
161	A	167	SER	0	0.028	-0.005	26.459	0.017	0.017	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.008	0.006	29.098	0.030	0.030	0.000	0.000	0.000	0.000
163	A	169	PRO	0	0.000	-0.004	29.791	0.268	0.268	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.019	-0.027	28.505	-0.321	-0.321	0.000	0.000	0.000	0.000
165	A	171	SER	0	0.006	0.006	27.332	-0.228	-0.228	0.000	0.000	0.000	0.000
166	A	172	HIS	0	0.033	0.028	23.505	0.081	0.081	0.000	0.000	0.000	0.000
167	A	173	SER	0	0.027	0.014	22.923	-0.382	-0.382	0.000	0.000	0.000	0.000
168	A	174	SER	0	0.000	0.010	21.958	-0.408	-0.408	0.000	0.000	0.000	0.000
169	A	175	VAL	0	0.066	0.031	20.073	-0.283	-0.283	0.000	0.000	0.000	0.000
170	A	176	MET	0	-0.015	0.002	18.147	-0.790	-0.790	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.006	-0.003	16.999	-0.699	-0.699	0.000	0.000	0.000	0.000
172	A	178	GLU	-1	-0.825	-0.872	17.356	-12.714	-12.714	0.000	0.000	0.000	0.000
173	A	179	ILE	0	-0.003	-0.001	13.516	-0.574	-0.574	0.000	0.000	0.000	0.000
174	A	180	VAL	0	0.010	0.005	12.902	-1.050	-1.050	0.000	0.000	0.000	0.000
175	A	181	GLU	-1	-0.819	-0.874	12.763	-13.879	-13.879	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.812	-0.889	12.518	-16.134	-16.134	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.040	-0.017	7.496	-1.061	-1.061	0.000	0.000	0.000	0.000
178	A	184	PHE	0	-0.023	-0.004	7.075	-1.549	-1.549	0.000	0.000	0.000	0.000
179	A	185	GLY	0	0.032	0.039	10.309	0.495	0.495	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.869	0.897	13.355	12.759	12.759	0.000	0.000	0.000	0.000
181	A	187	HIS	0	0.012	0.005	16.177	0.472	0.472	0.000	0.000	0.000	0.000
182	A	188	THR	0	0.057	0.024	12.614	0.561	0.561	0.000	0.000	0.000	0.000
183	A	189	ARG	1	0.762	0.848	15.426	12.944	12.944	0.000	0.000	0.000	0.000
184	A	190	ASN	0	-0.019	-0.021	17.580	0.514	0.514	0.000	0.000	0.000	0.000
185	A	191	LEU	0	0.013	0.015	17.097	0.552	0.552	0.000	0.000	0.000	0.000
186	A	192	GLY	0	0.073	0.033	18.538	0.280	0.280	0.000	0.000	0.000	0.000
187	A	193	ASN	0	-0.011	-0.007	19.518	0.417	0.417	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.043	-0.021	22.632	0.521	0.521	0.000	0.000	0.000	0.000
189	A	195	PHE	0	-0.002	-0.001	21.246	0.368	0.368	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.031	-0.027	21.753	0.343	0.343	0.000	0.000	0.000	0.000
191	A	197	SER	0	-0.078	-0.019	25.015	0.433	0.433	0.000	0.000	0.000	0.000
192	A	198	THR	0	-0.076	-0.042	25.747	0.540	0.540	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)