FMO DATABASE

FMODB ID: LJ979

Calculation Name: 1K4N-A-Xray372

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: 2023-06-19

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2012576.572096
FMO2-HF: Nuclear repulsion	1939891.384983
FMO2-HF: Total energy	-72685.187113
FMO2-MP2: Total energy	-72897.837691

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.
-1.565	-0.192	-0.003	-0.677	-0.693	0.004

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 : 0.016 / q_NPA : 0.005

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	0.001	-0.008	3.798	-0.452	0.921	-0.003	-0.677	-0.693	0.004
4	A	4	ILE	0	-0.011	-0.011	5.964	0.698	0.698	0.000	0.000	0.000	0.000
5	A	5	MET	0	-0.006	0.017	8.187	0.144	0.144	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.005	0.011	11.651	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.035	0.013	14.450	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.095	0.014	16.721	0.072	0.072	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.082	-0.047	20.120	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.068	-0.038	17.168	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.028	0.007	18.089	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.828	-0.909	20.941	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.914	-0.962	23.636	-0.210	-0.210	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.046	-0.023	22.614	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.022	0.010	24.298	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.769	-0.834	26.743	-0.159	-0.159	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.034	0.000	26.526	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.003	0.010	25.089	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.051	-0.037	26.991	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.761	-0.846	29.926	-0.134	-0.134	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.019	0.005	27.067	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.027	0.005	29.841	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.798	0.864	32.431	0.138	0.138	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.005	-0.008	32.488	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.020	0.016	29.947	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.015	0.015	34.022	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.002	0.001	37.374	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.012	-0.013	33.963	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.848	-0.879	36.837	-0.113	-0.113	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.848	-0.923	38.597	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.050	-0.021	41.150	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.002	-0.029	39.412	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.773	0.867	40.123	0.104	0.104	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.904	0.953	44.020	0.087	0.087	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.014	-0.009	43.792	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.015	0.034	46.079	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.020	-0.009	40.923	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.015	-0.015	39.768	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.056	0.014	35.024	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.010	-0.008	34.316	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.023	-0.007	34.522	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.024	0.007	36.193	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.028	0.018	31.359	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.003	0.001	29.755	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.750	-0.846	30.306	-0.220	-0.220	0.000	0.000	0.000	0.000
46	A	46	HIS	1	0.743	0.846	29.323	0.179	0.179	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.011	0.018	28.276	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.052	-0.073	30.834	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.028	0.038	29.329	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.795	0.901	33.721	0.143	0.143	0.000	0.000	0.000	0.000
51	A	51	CYS	0	-0.002	0.012	35.488	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.068	-0.056	37.547	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.006	0.010	38.101	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.058	0.000	37.395	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.008	-0.003	35.559	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.042	-0.038	33.396	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.059	0.026	32.295	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.871	-0.947	31.326	-0.166	-0.166	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.786	0.874	29.070	0.144	0.144	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.016	-0.032	27.679	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.758	0.864	26.655	0.176	0.176	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.806	0.884	25.435	0.179	0.179	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.042	0.025	23.248	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.045	-0.025	21.932	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.850	-0.900	21.713	-0.270	-0.270	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.073	-0.041	18.437	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.096	-0.024	17.038	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.051	0.022	18.288	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.910	-0.926	17.918	-0.571	-0.571	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.068	-0.036	21.661	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.017	-0.005	24.503	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.013	-0.004	27.006	0.015	0.015	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.808	-0.882	30.474	-0.181	-0.181	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.015	0.018	32.815	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	MET	0	0.001	0.004	36.488	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.002	0.005	38.817	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.043	-0.042	41.525	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.023	0.011	44.204	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.865	0.933	39.259	0.122	0.122	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.041	0.028	35.403	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.044	-0.025	34.432	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.013	0.016	29.706	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.011	0.004	29.537	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.049	0.019	23.923	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.899	0.932	21.427	0.414	0.414	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.021	-0.023	20.225	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.048	-0.039	14.851	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.884	-0.924	13.884	-0.880	-0.880	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.037	-0.020	17.739	0.048	0.048	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.002	0.020	21.436	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.019	-0.027	23.511	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.003	-0.014	25.325	0.020	0.020	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.020	0.013	29.125	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.000	-0.001	28.331	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.015	-0.016	27.858	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.008	-0.004	21.697	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.006	0.000	25.211	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.058	0.025	22.484	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.012	0.011	23.677	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.027	0.013	25.555	0.021	0.021	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.811	-0.873	28.107	-0.165	-0.165	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.000	-0.011	29.363	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.040	-0.020	32.114	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.042	0.011	31.338	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.004	0.013	37.426	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.007	0.003	40.619	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.897	-0.938	43.340	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.905	0.960	44.505	0.102	0.102	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.884	0.938	44.503	0.075	0.075	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.057	-0.063	41.282	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.006	-0.016	42.180	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.050	-0.002	35.839	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.749	-0.836	35.935	-0.121	-0.121	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.046	0.016	33.422	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.045	-0.029	27.177	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.786	-0.849	34.035	-0.119	-0.119	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.733	0.823	35.733	0.161	0.161	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.036	0.046	32.649	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.838	-0.906	33.982	-0.143	-0.143	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.035	0.013	34.021	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.043	0.023	33.639	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.038	-0.016	36.485	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.041	0.018	36.597	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.004	-0.002	39.390	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.785	-0.883	42.810	-0.098	-0.098	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.019	-0.004	43.004	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.924	-0.959	45.276	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.046	-0.033	48.032	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.069	-0.012	42.128	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.033	-0.013	46.002	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.013	0.007	48.057	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.840	0.899	42.493	0.114	0.114	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.005	-0.001	44.306	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.021	-0.022	45.570	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.013	0.002	48.508	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.052	-0.017	42.241	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.067	-0.022	44.926	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.018	0.005	47.837	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.879	-0.955	50.456	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.955	-0.968	52.688	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.052	0.023	49.824	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.068	-0.039	50.095	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.074	-0.044	52.120	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.009	0.013	50.274	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.022	0.012	53.479	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.065	-0.042	51.637	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.031	-0.008	47.408	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.049	-0.018	49.024	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.048	0.010	47.953	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.911	0.961	46.879	0.093	0.093	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.063	0.038	47.483	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.020	0.002	44.802	0.001	0.001	0.000	0.000	0.000	0.000
153	A	160	ARG	1	1.017	1.005	40.379	0.110	0.110	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.011	0.003	37.946	0.006	0.006	0.000	0.000	0.000	0.000
155	A	162	PRO	0	-0.028	-0.004	41.783	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	163	ASN	0	0.115	0.059	39.315	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	164	PRO	0	-0.017	0.012	42.316	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	THR	0	0.004	-0.030	40.906	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.025	0.009	43.411	0.005	0.005	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.033	-0.030	43.176	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	168	VAL	0	0.066	0.038	43.492	0.006	0.006	0.000	0.000	0.000	0.000
162	A	169	THR	0	-0.015	-0.030	43.604	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	170	ASP	-1	-0.690	-0.835	44.529	-0.091	-0.091	0.000	0.000	0.000	0.000
164	A	171	GLY	0	-0.041	-0.014	46.175	0.005	0.005	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.714	0.837	42.785	0.088	0.088	0.000	0.000	0.000	0.000
166	A	173	THR	0	0.032	0.035	38.730	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	174	THR	0	-0.059	-0.031	39.824	0.008	0.008	0.000	0.000	0.000	0.000
168	A	175	ILE	0	0.045	0.034	38.276	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	176	LYS	1	0.829	0.901	38.704	0.146	0.146	0.000	0.000	0.000	0.000
170	A	177	PHE	0	0.044	0.031	38.725	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	178	HIS	1	0.813	0.875	35.248	0.173	0.173	0.000	0.000	0.000	0.000
172	A	179	PRO	0	-0.015	-0.012	39.130	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	180	TRP	0	-0.024	0.004	36.258	0.001	0.001	0.000	0.000	0.000	0.000
174	A	181	SER	0	0.002	-0.016	31.146	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	182	ILE	0	-0.008	-0.025	29.760	0.008	0.008	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.785	-0.891	25.996	-0.304	-0.304	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.845	-0.895	29.648	-0.188	-0.188	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.035	-0.018	32.894	0.011	0.011	0.000	0.000	0.000	0.000
179	A	186	VAL	0	0.018	0.013	29.164	0.008	0.008	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.006	0.002	31.210	0.006	0.006	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.134	-0.078	32.647	0.013	0.013	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-1.015	-1.002	35.150	-0.137	-0.137	0.000	0.000	0.000	0.000
183	A	190	GLN	0	-0.050	-0.005	30.246	-0.015	-0.015	0.000	0.000	0.000	0.000

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