FMO DATABASE

FMODB ID: 2KZ2R

Calculation Name: 3GKU-B-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GKU

Chain ID: B

ChEMBL ID:

UniProt ID: D0VX24

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1918013.068271
FMO2-HF: Nuclear repulsion	1839739.362081
FMO2-HF: Total energy	-78273.70619
FMO2-MP2: Total energy	-78502.533679

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(B:1:ACE )

Summations of interaction energy for fragment #1(B:1:ACE )

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.
3.864	4.557	-0.005	-0.334	-0.355	0

Interaction energy analysis for fragmet #1(B:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.001

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].
3	B	3	MET	0	-0.057	-0.013	3.817	1.672	2.288	-0.005	-0.311	-0.300
4	B	4	VAL	0	0.013	0.006	7.378	0.090	0.090	0.000	0.000	0.000
5	B	5	THR	0	-0.024	-0.010	10.571	-0.005	-0.005	0.000	0.000	0.000
6	B	6	VAL	0	-0.006	0.002	14.199	0.049	0.049	0.000	0.000	0.000
7	B	7	THR	0	0.004	-0.008	17.508	-0.014	-0.014	0.000	0.000	0.000
8	B	8	ALA	0	-0.037	-0.017	21.093	0.016	0.016	0.000	0.000	0.000
9	B	9	LYS	1	0.821	0.904	24.315	0.078	0.078	0.000	0.000	0.000
10	B	10	THR	0	0.001	0.004	26.121	-0.006	-0.006	0.000	0.000	0.000
11	B	11	VAL	0	0.060	0.026	20.482	-0.014	-0.014	0.000	0.000	0.000
12	B	12	GLU	-1	-0.831	-0.933	21.365	-0.137	-0.137	0.000	0.000	0.000
13	B	13	GLU	-1	-0.813	-0.885	23.151	-0.082	-0.082	0.000	0.000	0.000
14	B	14	ALA	0	-0.007	-0.021	20.606	0.003	0.003	0.000	0.000	0.000
15	B	15	VAL	0	0.060	0.023	18.305	-0.010	-0.010	0.000	0.000	0.000
16	B	16	THR	0	-0.072	-0.044	18.952	0.004	0.004	0.000	0.000	0.000
17	B	17	LYS	1	0.838	0.928	19.328	0.112	0.112	0.000	0.000	0.000
18	B	18	ALA	0	0.007	-0.004	15.520	0.015	0.015	0.000	0.000	0.000
19	B	19	LEU	0	-0.024	0.002	15.961	0.007	0.007	0.000	0.000	0.000
20	B	20	ILE	0	0.027	0.014	17.549	0.023	0.023	0.000	0.000	0.000
21	B	21	GLU	-1	-0.851	-0.915	17.025	-0.080	-0.080	0.000	0.000	0.000
22	B	22	LEU	0	-0.031	-0.015	11.265	0.019	0.019	0.000	0.000	0.000
23	B	23	GLN	0	-0.037	-0.035	14.629	0.027	0.027	0.000	0.000	0.000
24	B	24	THR	0	-0.081	-0.008	13.647	0.035	0.035	0.000	0.000	0.000
25	B	25	THR	0	0.052	0.018	15.992	-0.016	-0.016	0.000	0.000	0.000
26	B	26	SER	0	0.024	-0.014	16.545	-0.007	-0.007	0.000	0.000	0.000
27	B	27	ASP	-1	-0.893	-0.929	17.429	-0.026	-0.026	0.000	0.000	0.000
28	B	28	LYS	1	0.881	0.947	11.453	-0.191	-0.191	0.000	0.000	0.000
29	B	29	LEU	0	-0.033	-0.019	12.150	0.001	0.001	0.000	0.000	0.000
30	B	30	THR	0	-0.021	-0.013	9.500	0.003	0.003	0.000	0.000	0.000
31	B	31	TYR	0	-0.019	-0.027	11.930	-0.033	-0.033	0.000	0.000	0.000
32	B	32	GLU	-1	-0.908	-0.945	11.414	-0.660	-0.660	0.000	0.000	0.000
33	B	33	ILE	0	0.002	-0.022	14.430	0.032	0.032	0.000	0.000	0.000
34	B	34	VAL	0	-0.036	-0.008	16.348	-0.001	-0.001	0.000	0.000	0.000
35	B	35	NME	0	-0.015	0.003	18.921	0.026	0.026	0.000	0.000	0.000
36	B	46	ACE	0	0.036	0.006	31.239	-0.001	-0.001	0.000	0.000	0.000
37	B	47	LYS	1	0.912	0.949	29.907	0.087	0.087	0.000	0.000	0.000
38	B	48	PRO	0	-0.011	0.007	25.033	0.003	0.003	0.000	0.000	0.000
39	B	49	ALA	0	0.060	0.016	23.627	0.002	0.002	0.000	0.000	0.000
40	B	50	ILE	0	-0.005	0.010	16.860	0.002	0.002	0.000	0.000	0.000
41	B	51	ILE	0	0.019	0.021	16.358	-0.009	-0.009	0.000	0.000	0.000
42	B	52	ARG	1	0.923	0.961	9.111	0.773	0.773	0.000	0.000	0.000
43	B	53	ALA	0	0.075	0.022	11.196	0.005	0.005	0.000	0.000	0.000
44	B	54	LYS	1	0.958	0.987	3.826	-0.275	-0.198	0.000	-0.023	-0.055
45	B	55	ARG	1	0.964	0.968	8.513	-0.069	-0.069	0.000	0.000	0.000
46	B	56	LYS	1	0.902	0.953	8.247	0.275	0.275	0.000	0.000	0.000
47	B	57	GLU	-1	-0.939	-0.974	7.453	0.731	0.731	0.000	0.000	0.000
48	B	58	THR	0	-0.036	0.013	9.014	-0.131	-0.131	0.000	0.000	0.000
49	B	59	LEU	0	0.044	0.029	12.187	0.041	0.041	0.000	0.000	0.000
50	B	60	GLN	0	0.095	0.029	14.764	0.011	0.011	0.000	0.000	0.000
51	B	61	ASP	-1	-0.845	-0.938	9.504	0.581	0.581	0.000	0.000	0.000
52	B	62	LYS	1	0.952	0.978	10.556	-0.193	-0.193	0.000	0.000	0.000
53	B	63	ALA	0	-0.054	-0.023	12.836	-0.026	-0.026	0.000	0.000	0.000
54	B	64	ILE	0	-0.030	-0.040	13.559	-0.028	-0.028	0.000	0.000	0.000
55	B	65	GLU	-1	-0.872	-0.913	10.207	0.591	0.591	0.000	0.000	0.000
56	B	66	PHE	0	-0.008	-0.010	12.863	-0.050	-0.050	0.000	0.000	0.000
57	B	67	LEU	0	-0.022	-0.032	15.899	-0.025	-0.025	0.000	0.000	0.000
58	B	68	GLU	-1	-0.898	-0.942	13.916	0.412	0.412	0.000	0.000	0.000
59	B	69	GLN	0	0.036	0.021	13.993	0.001	0.001	0.000	0.000	0.000
60	B	70	VAL	0	-0.069	-0.036	16.626	-0.035	-0.035	0.000	0.000	0.000
61	B	71	PHE	0	-0.047	-0.054	20.053	-0.026	-0.026	0.000	0.000	0.000
62	B	72	ASP	-1	-0.903	-0.921	17.923	0.210	0.210	0.000	0.000	0.000
63	B	73	ALA	0	-0.014	-0.011	20.011	-0.020	-0.020	0.000	0.000	0.000
64	B	74	MET	0	-0.156	-0.078	21.930	-0.018	-0.018	0.000	0.000	0.000
65	B	75	ASN	0	-0.045	-0.018	23.635	-0.003	-0.003	0.000	0.000	0.000
66	B	76	MET	0	-0.078	-0.036	23.751	-0.010	-0.010	0.000	0.000	0.000
67	B	77	ALA	0	0.041	0.012	21.992	0.017	0.017	0.000	0.000	0.000
68	B	78	VAL	0	-0.056	-0.033	21.935	-0.015	-0.015	0.000	0.000	0.000
69	B	79	ASP	-1	-0.903	-0.949	20.858	0.219	0.219	0.000	0.000	0.000
70	B	80	ILE	0	-0.019	-0.013	17.730	-0.027	-0.027	0.000	0.000	0.000
71	B	81	SER	0	-0.048	-0.021	19.403	0.010	0.010	0.000	0.000	0.000
72	B	82	VAL	0	-0.009	-0.025	17.350	-0.016	-0.016	0.000	0.000	0.000
73	B	83	GLU	-1	-0.928	-0.942	19.726	0.118	0.118	0.000	0.000	0.000
74	B	84	TYR	0	-0.001	-0.033	19.045	-0.004	-0.004	0.000	0.000	0.000
75	B	85	ASN	0	0.046	0.037	21.780	-0.002	-0.002	0.000	0.000	0.000
76	B	86	GLU	-1	-0.859	-0.952	20.468	0.066	0.066	0.000	0.000	0.000
77	B	87	THR	0	-0.060	-0.022	23.011	-0.008	-0.008	0.000	0.000	0.000
78	B	88	GLU	-1	-0.953	-0.986	26.463	0.044	0.044	0.000	0.000	0.000
79	B	89	LYS	1	0.847	0.954	22.724	-0.051	-0.051	0.000	0.000	0.000
80	B	90	GLU	-1	-0.922	-0.970	24.539	0.071	0.071	0.000	0.000	0.000
81	B	91	MET	0	-0.066	-0.007	17.847	0.010	0.010	0.000	0.000	0.000
82	B	92	ASN	0	-0.015	-0.016	23.079	-0.008	-0.008	0.000	0.000	0.000
83	B	93	VAL	0	0.032	0.005	20.345	0.011	0.011	0.000	0.000	0.000
84	B	94	ASN	0	0.003	0.003	23.130	-0.021	-0.021	0.000	0.000	0.000
85	B	95	LEU	0	-0.014	0.013	23.049	0.015	0.015	0.000	0.000	0.000
86	B	96	LYS	1	0.905	0.934	24.498	-0.147	-0.147	0.000	0.000	0.000
87	B	97	GLY	0	0.123	0.063	25.905	0.009	0.009	0.000	0.000	0.000
88	B	98	ASP	-1	-0.902	-0.951	27.652	0.106	0.106	0.000	0.000	0.000
89	B	99	ASP	-1	-0.750	-0.864	26.339	0.124	0.124	0.000	0.000	0.000
90	B	100	MET	0	-0.064	-0.015	26.164	-0.006	-0.006	0.000	0.000	0.000
91	B	101	GLY	0	-0.036	-0.026	29.856	-0.009	-0.009	0.000	0.000	0.000
92	B	102	ILE	0	0.016	0.006	30.953	-0.009	-0.009	0.000	0.000	0.000
93	B	103	LEU	0	0.029	-0.005	28.611	-0.006	-0.006	0.000	0.000	0.000
94	B	104	ILE	0	-0.044	-0.002	32.995	-0.004	-0.004	0.000	0.000	0.000
95	B	105	GLY	0	-0.064	-0.045	36.424	-0.001	-0.001	0.000	0.000	0.000
96	B	106	LYS	1	0.889	0.976	34.214	-0.072	-0.072	0.000	0.000	0.000
97	B	107	ARG	1	0.993	0.969	32.287	-0.077	-0.077	0.000	0.000	0.000
98	B	108	GLY	0	0.068	0.039	32.365	0.003	0.003	0.000	0.000	0.000
99	B	109	GLN	0	0.049	0.033	33.202	0.002	0.002	0.000	0.000	0.000
100	B	110	THR	0	0.022	0.033	28.946	0.002	0.002	0.000	0.000	0.000
101	B	111	LEU	0	-0.015	-0.008	27.662	0.005	0.005	0.000	0.000	0.000
102	B	112	ASP	-1	-0.837	-0.913	28.400	0.075	0.075	0.000	0.000	0.000
103	B	113	SER	0	-0.074	-0.051	29.026	-0.001	-0.001	0.000	0.000	0.000
104	B	114	LEU	0	0.018	0.013	23.593	0.000	0.000	0.000	0.000	0.000
105	B	115	GLN	0	0.017	0.018	24.486	0.007	0.007	0.000	0.000	0.000
106	B	116	TYR	0	-0.028	0.000	25.248	0.000	0.000	0.000	0.000	0.000
107	B	117	LEU	0	0.045	0.013	23.007	-0.001	-0.001	0.000	0.000	0.000
108	B	118	VAL	0	0.042	0.022	19.279	0.003	0.003	0.000	0.000	0.000
109	B	119	SER	0	-0.003	0.008	20.639	0.003	0.003	0.000	0.000	0.000
110	B	120	LEU	0	-0.038	-0.014	22.191	-0.005	-0.005	0.000	0.000	0.000
111	B	121	VAL	0	-0.026	-0.015	16.449	-0.013	-0.013	0.000	0.000	0.000
112	B	122	VAL	0	-0.023	-0.025	17.476	-0.003	-0.003	0.000	0.000	0.000
113	B	123	ASN	0	-0.029	-0.027	18.767	-0.013	-0.013	0.000	0.000	0.000
114	B	124	LYS	1	0.969	0.994	18.347	-0.070	-0.070	0.000	0.000	0.000
115	B	125	SER	0	-0.095	-0.039	15.004	-0.011	-0.011	0.000	0.000	0.000
116	B	126	SER	0	-0.001	-0.022	16.842	0.008	0.008	0.000	0.000	0.000
117	B	127	SER	0	0.008	0.023	19.605	-0.007	-0.007	0.000	0.000	0.000
118	B	128	ASP	-1	-0.943	-0.972	22.522	0.033	0.033	0.000	0.000	0.000
119	B	129	TYR	0	-0.021	0.000	23.339	0.008	0.008	0.000	0.000	0.000
120	B	130	ILE	0	0.026	0.016	20.647	0.002	0.002	0.000	0.000	0.000
121	B	131	ARG	1	0.905	0.956	24.098	-0.052	-0.052	0.000	0.000	0.000
122	B	132	VAL	0	0.018	0.009	22.139	0.004	0.004	0.000	0.000	0.000
123	B	133	LYS	1	0.893	0.944	24.851	-0.080	-0.080	0.000	0.000	0.000
124	B	134	LEU	0	-0.011	-0.003	23.318	0.009	0.009	0.000	0.000	0.000
125	B	135	ASP	-1	-0.858	-0.970	26.306	0.079	0.079	0.000	0.000	0.000
126	B	136	THR	0	0.068	0.048	27.555	0.005	0.005	0.000	0.000	0.000
127	B	137	GLU	-1	-0.843	-0.940	29.018	0.101	0.101	0.000	0.000	0.000
128	B	138	ASN	0	0.035	-0.001	31.035	-0.007	-0.007	0.000	0.000	0.000
129	B	139	TYR	0	-0.048	-0.040	32.877	-0.008	-0.008	0.000	0.000	0.000
130	B	140	ARG	1	0.789	0.893	29.860	-0.087	-0.087	0.000	0.000	0.000
131	B	141	GLU	-1	-0.851	-0.925	34.678	0.049	0.049	0.000	0.000	0.000
132	B	142	ARG	1	0.944	0.993	34.504	-0.077	-0.077	0.000	0.000	0.000
133	B	143	ARG	1	0.860	0.945	37.687	-0.055	-0.055	0.000	0.000	0.000
134	B	144	LYS	1	0.883	0.931	38.772	-0.054	-0.054	0.000	0.000	0.000
135	B	145	GLU	-1	-0.872	-0.921	41.082	0.045	0.045	0.000	0.000	0.000
136	B	146	THR	0	-0.047	-0.037	42.553	-0.003	-0.003	0.000	0.000	0.000
137	B	147	LEU	0	0.007	0.005	41.757	-0.003	-0.003	0.000	0.000	0.000
138	B	148	GLU	-1	-0.903	-0.957	44.457	0.039	0.039	0.000	0.000	0.000
139	B	149	THR	0	-0.081	-0.031	47.294	-0.003	-0.003	0.000	0.000	0.000
140	B	150	LEU	0	0.002	0.005	47.795	-0.002	-0.002	0.000	0.000	0.000
141	B	151	ALA	0	0.019	0.005	49.347	-0.002	-0.002	0.000	0.000	0.000
142	B	152	LYS	1	0.996	0.988	50.468	-0.035	-0.035	0.000	0.000	0.000
143	B	153	ASN	0	0.022	0.024	53.041	-0.002	-0.002	0.000	0.000	0.000
144	B	154	ILE	0	-0.044	-0.028	53.291	-0.002	-0.002	0.000	0.000	0.000
145	B	155	ALA	0	0.047	0.040	55.250	-0.001	-0.001	0.000	0.000	0.000
146	B	156	TYR	0	0.016	-0.006	57.082	-0.002	-0.002	0.000	0.000	0.000
147	B	157	LYS	1	0.975	0.976	57.080	-0.028	-0.028	0.000	0.000	0.000
148	B	158	VAL	0	-0.030	0.001	58.633	-0.001	-0.001	0.000	0.000	0.000
149	B	159	LYS	1	0.928	0.980	61.106	-0.022	-0.022	0.000	0.000	0.000
150	B	160	ARG	1	0.861	0.928	63.168	-0.021	-0.021	0.000	0.000	0.000
151	B	161	THR	0	-0.016	-0.005	63.081	-0.001	-0.001	0.000	0.000	0.000
152	B	162	LYS	1	0.890	0.952	65.249	-0.018	-0.018	0.000	0.000	0.000
153	B	163	ARG	1	0.998	1.003	63.140	-0.020	-0.020	0.000	0.000	0.000
154	B	164	SER	0	-0.075	-0.075	59.449	0.000	0.000	0.000	0.000	0.000
155	B	165	VAL	0	-0.015	-0.010	55.611	0.000	0.000	0.000	0.000	0.000
156	B	166	SER	0	0.033	0.027	53.995	0.000	0.000	0.000	0.000	0.000
157	B	167	LEU	0	-0.062	-0.021	49.354	0.000	0.000	0.000	0.000	0.000
158	B	168	GLU	-1	-0.868	-0.951	46.390	0.039	0.039	0.000	0.000	0.000
159	B	169	PRO	0	-0.044	-0.011	45.376	0.000	0.000	0.000	0.000	0.000
160	B	170	MET	0	-0.004	0.007	42.811	0.002	0.002	0.000	0.000	0.000
161	B	171	ASN	0	0.062	0.059	37.933	-0.003	-0.003	0.000	0.000	0.000
162	B	172	PRO	0	0.050	-0.002	39.317	-0.001	-0.001	0.000	0.000	0.000
163	B	173	TYR	0	0.016	0.015	35.017	-0.002	-0.002	0.000	0.000	0.000
164	B	174	GLU	-1	-0.831	-0.926	39.505	0.051	0.051	0.000	0.000	0.000
165	B	175	ARG	1	0.803	0.896	41.768	-0.037	-0.037	0.000	0.000	0.000
166	B	176	ARG	1	0.949	0.970	39.836	-0.039	-0.039	0.000	0.000	0.000
167	B	177	ILE	0	0.030	0.024	39.780	-0.002	-0.002	0.000	0.000	0.000
168	B	178	ILE	0	-0.004	0.004	44.045	-0.002	-0.002	0.000	0.000	0.000
169	B	179	HIS	0	-0.045	-0.052	46.936	-0.001	-0.001	0.000	0.000	0.000
170	B	180	ALA	0	0.001	-0.006	45.771	-0.001	-0.001	0.000	0.000	0.000
171	B	181	ALA	0	0.022	0.028	47.821	-0.001	-0.001	0.000	0.000	0.000
172	B	182	LEU	0	-0.065	-0.047	49.403	-0.001	-0.001	0.000	0.000	0.000
173	B	183	GLN	0	-0.025	0.013	49.307	0.000	0.000	0.000	0.000	0.000
174	B	184	ASN	0	0.001	-0.017	52.501	-0.001	-0.001	0.000	0.000	0.000
175	B	185	ASP	-1	-0.790	-0.886	55.142	0.023	0.023	0.000	0.000	0.000
176	B	186	LYS	1	0.887	0.937	57.028	-0.021	-0.021	0.000	0.000	0.000
177	B	187	TYR	0	-0.121	-0.068	57.861	-0.001	-0.001	0.000	0.000	0.000
178	B	188	VAL	0	-0.027	-0.018	57.158	-0.001	-0.001	0.000	0.000	0.000
179	B	189	VAL	0	0.006	0.009	57.180	0.000	0.000	0.000	0.000	0.000
180	B	190	THR	0	0.007	0.010	51.548	0.001	0.001	0.000	0.000	0.000
181	B	191	ARG	1	0.957	0.974	53.437	-0.022	-0.022	0.000	0.000	0.000
182	B	192	SER	0	-0.006	-0.007	48.205	0.001	0.001	0.000	0.000	0.000
183	B	193	ASP	-1	-0.896	-0.950	50.525	0.022	0.022	0.000	0.000	0.000
184	B	194	GLY	0	0.054	0.055	50.283	0.002	0.002	0.000	0.000	0.000
185	B	195	GLU	-1	-0.867	-0.952	47.791	0.024	0.024	0.000	0.000	0.000
186	B	196	GLU	-1	-0.851	-0.893	41.692	0.037	0.037	0.000	0.000	0.000
187	B	197	PRO	0	-0.016	-0.005	41.813	-0.001	-0.001	0.000	0.000	0.000
188	B	198	PHE	0	0.003	-0.050	43.676	0.001	0.001	0.000	0.000	0.000
189	B	199	ARG	1	0.883	0.956	45.607	-0.029	-0.029	0.000	0.000	0.000
190	B	200	HIS	0	-0.015	-0.012	46.578	0.001	0.001	0.000	0.000	0.000
191	B	201	VAL	0	-0.003	-0.009	48.065	-0.001	-0.001	0.000	0.000	0.000
192	B	202	ILE	0	-0.013	-0.011	50.641	0.000	0.000	0.000	0.000	0.000
193	B	203	ILE	0	0.008	0.023	52.740	-0.001	-0.001	0.000	0.000	0.000
194	B	204	SER	0	0.036	0.011	56.085	-0.001	-0.001	0.000	0.000	0.000
195	B	205	LEU	0	0.009	0.004	59.747	0.000	0.000	0.000	0.000	0.000
196	B	206	LYS	1	0.948	0.984	62.614	-0.016	-0.016	0.000	0.000	0.000
197	B	207	NME	0	-0.008	0.019	59.318	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ACE )