FMO DATABASE

FMODB ID: Q895Y

Calculation Name: 1K4N-A-Xray314

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K4N

Chain ID: A

ChEMBL ID:

UniProt ID: P52007

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2020781.111231
FMO2-HF: Nuclear repulsion	1947906.669881
FMO2-HF: Total energy	-72874.44135
FMO2-MP2: Total energy	-73087.728241

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:1:GLY )

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

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.
-1.094	-0.316	0.001	-0.287	-0.493	0.001

Interaction energy analysis for fragmet #1(A:1:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.022

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	3	MET	0	-0.002	-0.004	3.798	-0.468	0.310	0.001	-0.287	-0.493	0.001
4	A	4	ILE	0	-0.010	-0.007	6.032	0.716	0.716	0.000	0.000	0.000	0.000
5	A	5	MET	0	0.001	0.018	8.177	0.156	0.156	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.019	0.015	11.617	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.028	0.008	14.441	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.106	0.025	16.711	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.082	-0.043	20.131	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.091	-0.050	17.130	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.031	0.007	18.017	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.847	-0.917	20.932	-0.200	-0.200	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.928	-0.974	23.656	-0.223	-0.223	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.045	-0.025	22.583	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.032	0.017	24.788	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.785	-0.876	26.734	-0.136	-0.136	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.032	0.000	26.460	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.008	0.010	25.088	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.054	-0.031	26.983	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.748	-0.847	29.918	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.008	0.010	27.084	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.026	0.003	29.709	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.811	0.885	32.431	0.100	0.100	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.008	-0.009	32.502	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.021	0.017	30.078	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.016	0.014	34.022	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.008	0.004	37.376	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.019	-0.017	33.977	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.848	-0.892	36.964	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.903	-0.968	38.600	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.044	-0.020	41.151	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.012	-0.026	39.331	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.823	0.924	40.401	0.050	0.050	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.902	0.951	44.023	0.049	0.049	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.009	-0.012	43.816	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.016	0.029	46.082	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.012	-0.004	40.899	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.015	-0.015	39.651	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.057	0.014	35.067	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.017	-0.003	34.389	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.036	-0.015	34.526	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.026	0.005	36.193	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.035	0.016	31.189	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.011	-0.005	29.785	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.777	-0.877	30.254	-0.130	-0.130	0.000	0.000	0.000	0.000
46	A	46	HIS	1	0.776	0.886	29.244	0.114	0.114	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.002	0.014	28.296	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.051	-0.079	30.834	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.018	0.030	29.325	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.809	0.890	33.711	0.103	0.103	0.000	0.000	0.000	0.000
51	A	51	CYS	0	0.002	0.016	35.488	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.068	-0.049	37.537	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.011	0.005	38.150	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.066	0.002	37.385	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.000	0.003	35.551	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.036	-0.031	33.549	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.057	0.026	32.285	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.909	-0.968	31.316	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.798	0.899	28.856	0.137	0.137	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.024	-0.019	27.669	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.789	0.896	26.644	0.169	0.169	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.891	0.945	25.442	0.189	0.189	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.054	0.026	23.235	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.034	-0.024	21.922	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.916	-0.952	21.703	-0.273	-0.273	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.067	-0.029	18.446	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.090	-0.020	17.028	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.041	0.015	18.278	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.977	-0.968	18.222	-0.446	-0.446	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.054	-0.031	21.553	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.029	-0.013	24.624	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.006	-0.008	26.845	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.773	-0.883	30.335	-0.161	-0.161	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.006	0.016	32.711	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	MET	0	0.003	0.002	36.374	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.007	0.011	38.752	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.042	-0.040	41.405	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.013	0.006	44.126	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.860	0.926	39.186	0.096	0.096	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.033	0.022	35.375	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.032	-0.020	34.244	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.021	0.006	29.593	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.003	0.015	29.303	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.044	0.014	24.143	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.991	0.992	20.848	0.275	0.275	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.011	-0.024	20.213	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.002	-0.005	14.812	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.887	-0.933	13.598	-0.594	-0.594	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.041	-0.019	17.739	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.007	0.021	21.436	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.026	-0.027	23.517	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.009	-0.016	25.325	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.023	0.021	29.125	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.013	-0.006	28.335	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.029	-0.025	27.862	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.018	0.007	21.853	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.009	-0.001	25.211	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.070	0.029	22.357	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.012	0.015	23.616	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.018	0.009	25.637	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.843	-0.892	28.107	-0.122	-0.122	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.010	-0.011	29.274	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.061	-0.027	32.103	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.047	0.016	31.749	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.022	0.007	37.416	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.000	-0.004	40.608	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.942	-0.961	43.329	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.876	0.950	45.045	0.071	0.071	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.991	0.988	44.493	0.060	0.060	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.014	-0.011	41.179	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.006	-0.023	42.170	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.062	-0.012	35.950	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.756	-0.850	35.896	-0.108	-0.108	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.046	0.019	33.411	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.052	-0.029	27.465	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.795	-0.868	34.025	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.708	0.811	35.735	0.109	0.109	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.039	0.043	32.714	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.893	-0.948	33.982	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.032	0.014	34.021	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.041	0.017	33.317	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.037	-0.018	36.301	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.036	0.012	36.527	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.007	0.000	39.220	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.829	-0.923	42.616	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.005	-0.001	42.620	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.922	-0.949	44.965	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.025	-0.003	47.688	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.056	-0.005	41.920	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.041	-0.009	45.737	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.008	0.003	47.904	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.844	0.899	42.452	0.054	0.054	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.012	0.005	44.293	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.025	-0.025	45.570	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.010	0.005	48.480	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.058	-0.020	42.197	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.066	-0.022	44.818	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.015	0.014	47.837	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.875	-0.953	50.456	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.952	-0.967	52.634	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.047	0.012	49.832	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.062	-0.036	49.940	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.078	-0.041	52.120	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.036	0.007	50.277	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.024	0.013	53.479	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.060	-0.042	51.636	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.016	0.005	47.374	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.055	-0.021	49.023	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.051	0.012	48.039	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.906	0.958	46.605	0.062	0.062	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.040	0.024	47.483	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.020	-0.002	44.614	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	NME	0	0.010	0.009	46.727	0.002	0.002	0.000	0.000	0.000	0.000
154	A	159	ACE	0	-0.006	-0.010	41.378	0.001	0.001	0.000	0.000	0.000	0.000
155	A	160	ARG	1	1.012	1.021	40.159	0.062	0.062	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.044	0.015	37.545	0.005	0.005	0.000	0.000	0.000	0.000
157	A	162	PRO	0	-0.054	-0.040	41.526	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	163	ASN	0	0.105	0.061	39.100	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	164	PRO	0	-0.027	0.013	42.056	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	165	THR	0	0.038	-0.016	40.820	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	166	LEU	0	-0.036	0.000	43.236	0.002	0.002	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.043	-0.036	43.176	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.062	0.038	43.349	0.004	0.004	0.000	0.000	0.000	0.000
164	A	169	THR	0	-0.026	-0.017	43.604	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.718	-0.867	44.381	-0.059	-0.059	0.000	0.000	0.000	0.000
166	A	171	GLY	0	-0.058	-0.021	46.184	0.002	0.002	0.000	0.000	0.000	0.000
167	A	172	LYS	1	0.809	0.885	42.567	0.059	0.059	0.000	0.000	0.000	0.000
168	A	173	THR	0	0.016	0.024	38.846	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.062	-0.033	39.847	0.006	0.006	0.000	0.000	0.000	0.000
170	A	175	ILE	0	0.037	0.030	38.390	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.893	0.943	38.702	0.089	0.089	0.000	0.000	0.000	0.000
172	A	177	PHE	0	0.051	0.034	38.725	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	HIS	1	0.825	0.893	35.100	0.100	0.100	0.000	0.000	0.000	0.000
174	A	179	PRO	0	-0.016	-0.019	38.872	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	TRP	0	-0.012	0.024	35.918	0.003	0.003	0.000	0.000	0.000	0.000
176	A	181	SER	0	0.032	0.029	30.860	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	ILE	0	0.010	-0.010	29.610	0.003	0.003	0.000	0.000	0.000	0.000
178	A	183	GLU	-1	-0.878	-0.957	26.169	-0.166	-0.166	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.894	-0.948	29.381	-0.093	-0.093	0.000	0.000	0.000	0.000
180	A	185	ILE	0	-0.028	-0.012	32.611	0.006	0.006	0.000	0.000	0.000	0.000
181	A	186	VAL	0	0.016	0.034	29.011	0.003	0.003	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.004	-0.002	30.992	0.002	0.002	0.000	0.000	0.000	0.000
183	A	188	SER	0	-0.175	-0.109	32.400	0.008	0.008	0.000	0.000	0.000	0.000
184	A	189	GLU	-1	-1.001	-0.991	34.867	-0.098	-0.098	0.000	0.000	0.000	0.000
185	A	190	GLN	0	-0.004	0.006	30.257	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	191	NME	0	-0.034	-0.017	33.212	0.007	0.007	0.000	0.000	0.000	0.000

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