FMO DATABASE

FMODB ID: 4L5LN

Calculation Name: 1SG2-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SG2

Chain ID: B

ChEMBL ID:

UniProt ID: P0AEU7

Base Structure: X-ray

Registration Date: 2025-07-09

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-717309.45229
FMO2-HF: Nuclear repulsion	675624.696093
FMO2-HF: Total energy	-41684.756197
FMO2-MP2: Total energy	-41806.531605

3D Structure Molmil

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:11:GLY)

Summations of interaction energy for fragment #1(B:11: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.
-19.867	-19.459	12.071	-7.201	-5.279	-0.061

Interaction energy analysis for fragmet #1(B:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.010

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	B	12	ALA	0	-0.099	0.072	4.631	0.575	0.754	0.000	-0.079	-0.101	0.000
4	B	13	ALA	0	0.075	-0.067	3.238	-1.065	0.940	0.029	-1.029	-1.005	0.003
5	B	13	ALA	0	-0.130	0.071	5.165	0.356	0.356	0.000	0.000	0.000	0.000
6	B	14	ASP	0	0.100	-0.088	3.433	1.790	2.262	0.018	-0.230	-0.261	0.000
7	B	14	ASP	-1	-1.009	-0.831	1.815	-19.368	-21.765	12.024	-5.841	-3.786	-0.064
8	B	15	LYS	0	0.158	-0.117	4.528	1.097	1.246	0.000	-0.022	-0.126	0.000
9	B	15	LYS	1	0.755	1.061	8.170	1.419	1.419	0.000	0.000	0.000	0.000
10	B	16	ILE	0	0.028	-0.108	8.240	-0.063	-0.063	0.000	0.000	0.000	0.000
11	B	16	ILE	0	-0.064	0.083	8.228	0.087	0.087	0.000	0.000	0.000	0.000
12	B	17	ALA	0	0.154	-0.101	10.597	0.085	0.085	0.000	0.000	0.000	0.000
13	B	17	ALA	0	-0.117	0.121	14.222	0.004	0.004	0.000	0.000	0.000	0.000
14	B	18	ILE	0	0.008	-0.120	14.349	-0.016	-0.016	0.000	0.000	0.000	0.000
15	B	18	ILE	0	-0.020	0.119	16.581	0.011	0.011	0.000	0.000	0.000	0.000
16	B	19	VAL	0	0.159	-0.194	17.500	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	19	VAL	0	0.048	0.163	19.399	0.003	0.003	0.000	0.000	0.000	0.000
18	B	20	ASN	0	-0.005	-0.010	20.653	0.013	0.013	0.000	0.000	0.000	0.000
19	B	20	ASN	0	-0.118	0.082	24.585	0.011	0.011	0.000	0.000	0.000	0.000
20	B	21	MET	0	0.097	-0.120	23.751	0.013	0.013	0.000	0.000	0.000	0.000
21	B	21	MET	0	-0.090	0.146	22.513	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.029	-0.102	25.246	0.019	0.019	0.000	0.000	0.000	0.000
23	B	23	SER	0	0.057	0.019	27.879	0.019	0.019	0.000	0.000	0.000	0.000
24	B	23	SER	0	0.003	0.072	27.746	0.001	0.001	0.000	0.000	0.000	0.000
25	B	24	LEU	0	0.063	-0.110	27.279	0.017	0.017	0.000	0.000	0.000	0.000
26	B	24	LEU	0	-0.066	0.126	24.287	0.000	0.000	0.000	0.000	0.000	0.000
27	B	25	PHE	0	0.130	-0.070	28.580	0.006	0.006	0.000	0.000	0.000	0.000
28	B	25	PHE	0	-0.137	0.070	29.608	0.002	0.002	0.000	0.000	0.000	0.000
29	B	26	GLN	0	0.084	-0.083	30.630	0.008	0.008	0.000	0.000	0.000	0.000
30	B	26	GLN	0	-0.134	0.088	32.358	0.009	0.009	0.000	0.000	0.000	0.000
31	B	27	GLN	0	0.141	-0.100	32.098	0.013	0.013	0.000	0.000	0.000	0.000
32	B	27	GLN	0	-0.102	0.098	30.033	0.001	0.001	0.000	0.000	0.000	0.000
33	B	28	VAL	0	0.057	-0.106	32.002	0.011	0.011	0.000	0.000	0.000	0.000
34	B	28	VAL	0	-0.075	0.098	29.859	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	29	ALA	0	0.119	-0.110	33.212	0.005	0.005	0.000	0.000	0.000	0.000
36	B	29	ALA	0	-0.071	0.117	35.245	0.002	0.002	0.000	0.000	0.000	0.000
37	B	30	GLN	0	0.057	-0.080	35.938	0.007	0.007	0.000	0.000	0.000	0.000
38	B	30	GLN	0	-0.077	0.086	36.792	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	31	LYS	0	0.071	-0.090	36.493	0.010	0.010	0.000	0.000	0.000	0.000
40	B	31	LYS	1	0.848	1.064	34.771	0.188	0.188	0.000	0.000	0.000	0.000
41	B	32	THR	0	0.003	-0.187	37.401	0.003	0.003	0.000	0.000	0.000	0.000
42	B	32	THR	0	-0.076	0.067	35.506	0.002	0.002	0.000	0.000	0.000	0.000
43	B	33	GLY	0	0.012	-0.018	38.476	0.006	0.006	0.000	0.000	0.000	0.000
44	B	34	VAL	0	0.090	-0.086	38.958	0.009	0.009	0.000	0.000	0.000	0.000
45	B	34	VAL	0	0.031	0.147	37.251	0.000	0.000	0.000	0.000	0.000	0.000
46	B	35	SER	0	-0.061	-0.036	40.216	0.005	0.005	0.000	0.000	0.000	0.000
47	B	35	SER	0	-0.010	0.088	40.503	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	36	ASN	0	0.157	-0.036	41.899	0.005	0.005	0.000	0.000	0.000	0.000
49	B	36	ASN	0	-0.103	0.060	44.731	0.003	0.003	0.000	0.000	0.000	0.000
50	B	37	THR	0	0.035	-0.064	43.861	0.007	0.007	0.000	0.000	0.000	0.000
51	B	37	THR	0	-0.079	0.056	42.908	0.000	0.000	0.000	0.000	0.000	0.000
52	B	38	LEU	0	0.113	-0.115	43.489	0.005	0.005	0.000	0.000	0.000	0.000
53	B	38	LEU	0	-0.089	0.120	40.661	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	39	GLU	0	0.090	-0.112	44.681	0.004	0.004	0.000	0.000	0.000	0.000
55	B	39	GLU	-1	-1.041	-0.854	46.098	-0.094	-0.094	0.000	0.000	0.000	0.000
56	B	40	ASN	0	0.016	-0.128	47.592	0.005	0.005	0.000	0.000	0.000	0.000
57	B	40	ASN	0	-0.093	0.069	48.384	0.003	0.003	0.000	0.000	0.000	0.000
58	B	41	GLU	0	0.068	-0.100	47.378	0.005	0.005	0.000	0.000	0.000	0.000
59	B	41	GLU	-1	-0.923	-0.813	45.501	-0.099	-0.099	0.000	0.000	0.000	0.000
60	B	42	PHE	0	-0.052	-0.156	48.778	0.004	0.004	0.000	0.000	0.000	0.000
61	B	42	PHE	0	-0.161	0.099	45.526	0.000	0.000	0.000	0.000	0.000	0.000
62	B	43	LYS	0	0.227	-0.082	50.312	0.003	0.003	0.000	0.000	0.000	0.000
63	B	43	LYS	1	0.865	1.089	51.165	0.077	0.077	0.000	0.000	0.000	0.000
64	B	44	GLY	0	0.014	-0.086	53.017	0.003	0.003	0.000	0.000	0.000	0.000
65	B	45	ARG	0	0.134	0.028	54.227	0.003	0.003	0.000	0.000	0.000	0.000
66	B	45	ARG	1	0.865	1.063	50.614	0.068	0.068	0.000	0.000	0.000	0.000
67	B	46	ALA	0	0.169	-0.041	53.964	0.002	0.002	0.000	0.000	0.000	0.000
68	B	46	ALA	0	-0.127	0.082	52.991	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	47	SER	0	0.027	-0.099	55.018	0.002	0.002	0.000	0.000	0.000	0.000
70	B	47	SER	0	-0.061	0.032	57.076	0.000	0.000	0.000	0.000	0.000	0.000
71	B	48	GLU	0	-0.001	-0.114	58.068	0.002	0.002	0.000	0.000	0.000	0.000
72	B	48	GLU	-1	-1.051	-0.869	59.217	-0.055	-0.055	0.000	0.000	0.000	0.000
73	B	49	LEU	0	0.051	-0.153	57.913	0.001	0.001	0.000	0.000	0.000	0.000
74	B	49	LEU	0	-0.094	0.108	55.688	0.000	0.000	0.000	0.000	0.000	0.000
75	B	50	GLN	0	0.095	-0.090	58.830	0.002	0.002	0.000	0.000	0.000	0.000
76	B	50	GLN	0	-0.043	0.105	56.148	0.001	0.001	0.000	0.000	0.000	0.000
77	B	51	ARG	0	0.061	-0.066	59.963	0.001	0.001	0.000	0.000	0.000	0.000
78	B	51	ARG	1	0.811	1.012	62.655	0.047	0.047	0.000	0.000	0.000	0.000
79	B	52	MET	0	-0.017	-0.085	62.554	0.002	0.002	0.000	0.000	0.000	0.000
80	B	52	MET	0	-0.006	0.022	61.795	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	87	ALA	0	0.163	0.026	59.948	0.000	0.000	0.000	0.000	0.000	0.000
82	B	87	ALA	0	-0.082	0.104	59.286	0.000	0.000	0.000	0.000	0.000	0.000
83	B	88	GLN	0	0.067	-0.135	56.816	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	88	GLN	0	-0.069	0.132	56.124	0.001	0.001	0.000	0.000	0.000	0.000
85	B	89	LYS	0	0.039	-0.136	55.668	0.000	0.000	0.000	0.000	0.000	0.000
86	B	89	LYS	1	0.929	1.092	56.659	0.050	0.050	0.000	0.000	0.000	0.000
87	B	90	ALA	0	0.113	-0.117	54.511	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	90	ALA	0	-0.016	0.152	54.967	0.000	0.000	0.000	0.000	0.000	0.000
89	B	91	GLN	0	0.046	-0.119	51.642	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	91	GLN	0	-0.050	0.120	49.516	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	92	ALA	0	0.107	-0.111	50.659	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.071	0.117	52.872	0.001	0.001	0.000	0.000	0.000	0.000
93	B	93	PHE	0	0.033	-0.079	50.534	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	93	PHE	0	-0.093	0.079	51.119	0.000	0.000	0.000	0.000	0.000	0.000
95	B	94	GLU	0	0.107	-0.107	48.817	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	94	GLU	-1	-0.964	-0.836	48.546	-0.070	-0.070	0.000	0.000	0.000	0.000
97	B	95	GLN	0	0.006	-0.122	45.899	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	95	GLN	0	-0.107	0.092	46.219	0.000	0.000	0.000	0.000	0.000	0.000
99	B	96	ASP	0	0.126	-0.125	45.751	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	96	ASP	-1	-0.964	-0.835	47.699	-0.072	-0.072	0.000	0.000	0.000	0.000
101	B	97	ARG	0	0.070	-0.093	44.787	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	97	ARG	1	0.902	1.098	44.698	0.084	0.084	0.000	0.000	0.000	0.000
103	B	98	ALA	0	0.112	-0.082	42.102	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	98	ALA	0	-0.065	0.116	41.953	0.001	0.001	0.000	0.000	0.000	0.000
105	B	99	ARG	0	0.101	-0.108	40.748	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	99	ARG	1	0.879	1.092	41.295	0.089	0.089	0.000	0.000	0.000	0.000
107	B	100	ARG	0	0.011	-0.125	40.261	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	100	ARG	1	0.716	0.986	40.562	0.109	0.109	0.000	0.000	0.000	0.000
109	B	101	SER	0	0.096	-0.042	39.852	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	101	SER	0	-0.072	0.051	39.743	0.000	0.000	0.000	0.000	0.000	0.000
111	B	102	ASN	0	0.113	-0.066	36.446	-0.011	-0.011	0.000	0.000	0.000	0.000
112	B	102	ASN	0	-0.141	0.058	34.986	0.001	0.001	0.000	0.000	0.000	0.000
113	B	103	GLU	0	0.124	-0.097	35.604	-0.013	-0.013	0.000	0.000	0.000	0.000
114	B	103	GLU	-1	-0.935	-0.817	38.213	-0.107	-0.107	0.000	0.000	0.000	0.000
115	B	104	GLU	0	0.028	-0.138	35.952	-0.010	-0.010	0.000	0.000	0.000	0.000
116	B	104	GLU	-1	-0.853	-0.755	37.832	-0.133	-0.133	0.000	0.000	0.000	0.000
117	B	105	ARG	0	0.083	-0.093	34.211	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	105	ARG	1	0.795	1.036	30.171	0.170	0.170	0.000	0.000	0.000	0.000
119	B	106	GLY	0	0.023	-0.105	31.161	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	107	LYS	0	0.125	0.016	30.897	-0.017	-0.017	0.000	0.000	0.000	0.000
121	B	107	LYS	1	0.783	1.012	34.022	0.138	0.138	0.000	0.000	0.000	0.000
122	B	108	LEU	0	0.046	-0.123	31.327	-0.014	-0.014	0.000	0.000	0.000	0.000
123	B	108	LEU	0	-0.075	0.128	31.851	0.000	0.000	0.000	0.000	0.000	0.000
124	B	109	VAL	0	0.152	-0.123	28.058	-0.019	-0.019	0.000	0.000	0.000	0.000
125	B	109	VAL	0	-0.123	0.149	26.376	0.002	0.002	0.000	0.000	0.000	0.000
126	B	110	THR	0	-0.045	-0.088	26.668	-0.027	-0.027	0.000	0.000	0.000	0.000
127	B	110	THR	0	-0.010	0.075	27.309	0.000	0.000	0.000	0.000	0.000	0.000
128	B	111	ARG	0	0.143	-0.127	26.654	-0.025	-0.025	0.000	0.000	0.000	0.000
129	B	111	ARG	1	0.854	1.055	29.793	0.207	0.207	0.000	0.000	0.000	0.000
130	B	112	ILE	0	0.140	-0.102	26.277	-0.015	-0.015	0.000	0.000	0.000	0.000
131	B	112	ILE	0	-0.124	0.125	24.482	0.000	0.000	0.000	0.000	0.000	0.000
132	B	113	GLN	0	0.067	-0.130	22.581	-0.032	-0.032	0.000	0.000	0.000	0.000
133	B	113	GLN	0	-0.066	0.138	22.118	0.008	0.008	0.000	0.000	0.000	0.000
134	B	114	THR	0	0.103	-0.096	21.769	-0.054	-0.054	0.000	0.000	0.000	0.000
135	B	114	THR	0	-0.148	0.085	24.751	0.002	0.002	0.000	0.000	0.000	0.000
136	B	115	ALA	0	0.075	-0.113	22.542	-0.036	-0.036	0.000	0.000	0.000	0.000
137	B	115	ALA	0	-0.092	0.112	24.736	0.006	0.006	0.000	0.000	0.000	0.000
138	B	116	VAL	0	0.221	-0.070	20.428	-0.028	-0.028	0.000	0.000	0.000	0.000
139	B	116	VAL	0	-0.141	0.108	18.311	0.001	0.001	0.000	0.000	0.000	0.000
140	B	117	LYS	0	0.031	-0.107	17.869	-0.066	-0.066	0.000	0.000	0.000	0.000
141	B	117	LYS	1	0.847	1.057	17.408	0.595	0.595	0.000	0.000	0.000	0.000
142	B	118	SER	0	0.025	-0.056	18.130	-0.075	-0.075	0.000	0.000	0.000	0.000
143	B	118	SER	0	-0.039	0.035	22.007	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	119	VAL	0	0.121	-0.075	19.177	-0.035	-0.035	0.000	0.000	0.000	0.000
145	B	119	VAL	0	-0.122	0.091	18.616	0.014	0.014	0.000	0.000	0.000	0.000
146	B	120	ALA	0	0.083	-0.084	15.542	-0.017	-0.017	0.000	0.000	0.000	0.000
147	B	120	ALA	0	-0.038	0.081	14.461	0.000	0.000	0.000	0.000	0.000	0.000
148	B	121	ASN	0	0.123	-0.173	14.326	-0.151	-0.151	0.000	0.000	0.000	0.000
149	B	121	ASN	0	-0.033	0.088	14.319	0.116	0.116	0.000	0.000	0.000	0.000
150	B	122	SER	0	-0.097	-0.043	15.203	-0.054	-0.054	0.000	0.000	0.000	0.000
151	B	122	SER	0	-0.085	0.074	18.553	0.027	0.027	0.000	0.000	0.000	0.000
152	B	123	GLN	0	-0.005	-0.067	15.402	0.047	0.047	0.000	0.000	0.000	0.000
153	B	123	GLN	0	-0.115	0.033	15.337	-0.011	-0.011	0.000	0.000	0.000	0.000
154	B	124	ASP	0	0.155	-0.059	11.547	-0.024	-0.024	0.000	0.000	0.000	0.000
155	B	124	ASP	-1	-1.039	-0.855	10.525	-1.170	-1.170	0.000	0.000	0.000	0.000
156	B	125	ILE	0	0.117	-0.110	9.997	-0.428	-0.428	0.000	0.000	0.000	0.000
157	B	125	ILE	0	-0.178	0.047	11.976	0.075	0.075	0.000	0.000	0.000	0.000
158	B	126	ASP	0	0.109	-0.154	7.910	0.434	0.434	0.000	0.000	0.000	0.000
159	B	126	ASP	-1	-0.915	-0.761	6.629	-4.423	-4.423	0.000	0.000	0.000	0.000
160	B	127	LEU	0	0.090	-0.177	9.400	0.226	0.226	0.000	0.000	0.000	0.000
161	B	127	LEU	0	-0.120	0.134	9.424	0.043	0.043	0.000	0.000	0.000	0.000
162	B	128	VAL	0	0.070	-0.081	11.313	-0.025	-0.025	0.000	0.000	0.000	0.000
163	B	128	VAL	0	-0.129	0.121	14.477	0.016	0.016	0.000	0.000	0.000	0.000
164	B	129	VAL	0	0.006	-0.168	14.826	0.038	0.038	0.000	0.000	0.000	0.000
165	B	129	VAL	0	-0.067	0.132	13.534	0.005	0.005	0.000	0.000	0.000	0.000
166	B	130	ASP	0	0.174	-0.116	16.126	-0.007	-0.007	0.000	0.000	0.000	0.000
167	B	130	ASP	-1	-0.995	-0.839	20.159	-0.327	-0.327	0.000	0.000	0.000	0.000
168	B	131	ALA	0	0.212	-0.130	19.899	0.013	0.013	0.000	0.000	0.000	0.000
169	B	131	ALA	0	-0.117	0.143	21.812	0.003	0.003	0.000	0.000	0.000	0.000
170	B	132	ASN	0	-0.007	-0.039	21.543	0.017	0.017	0.000	0.000	0.000	0.000
171	B	132	ASN	0	-0.089	0.050	23.389	-0.023	-0.023	0.000	0.000	0.000	0.000
172	B	133	ALA	0	0.076	-0.153	20.530	0.033	0.033	0.000	0.000	0.000	0.000
173	B	133	ALA	0	-0.112	0.108	19.673	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	134	VAL	0	0.038	-0.143	19.296	0.020	0.020	0.000	0.000	0.000	0.000
175	B	134	VAL	0	-0.137	0.135	17.403	-0.008	-0.008	0.000	0.000	0.000	0.000
176	B	135	ALA	0	0.162	-0.093	20.282	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	135	ALA	0	-0.086	0.090	22.007	0.006	0.006	0.000	0.000	0.000	0.000
178	B	136	TYR	0	0.047	-0.155	20.223	0.015	0.015	0.000	0.000	0.000	0.000
179	B	136	TYR	0	-0.066	0.107	19.128	0.001	0.001	0.000	0.000	0.000	0.000
180	B	137	ASN	0	0.012	-0.096	17.408	-0.007	-0.007	0.000	0.000	0.000	0.000
181	B	137	ASN	0	-0.089	0.081	17.148	0.031	0.031	0.000	0.000	0.000	0.000
182	B	138	SER	0	0.072	-0.062	16.647	0.025	0.025	0.000	0.000	0.000	0.000
183	B	138	SER	0	-0.004	0.084	15.358	-0.019	-0.019	0.000	0.000	0.000	0.000
184	B	139	SER	0	0.165	-0.103	17.043	-0.047	-0.047	0.000	0.000	0.000	0.000
185	B	139	SER	0	-0.009	0.090	18.011	0.014	0.014	0.000	0.000	0.000	0.000
186	B	140	ASP	0	-0.057	-0.075	13.391	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	140	ASP	-1	-1.027	-0.831	12.352	-0.521	-0.521	0.000	0.000	0.000	0.000
188	B	141	VAL	0	0.039	-0.187	12.785	-0.192	-0.192	0.000	0.000	0.000	0.000
189	B	141	VAL	0	-0.149	0.148	12.462	0.014	0.014	0.000	0.000	0.000	0.000
190	B	142	LYS	0	0.209	-0.088	14.560	0.107	0.107	0.000	0.000	0.000	0.000
191	B	142	LYS	1	0.794	1.042	16.152	0.575	0.575	0.000	0.000	0.000	0.000
192	B	143	ASP	0	0.119	-0.113	17.042	-0.059	-0.059	0.000	0.000	0.000	0.000
193	B	143	ASP	-1	-0.917	-0.722	20.809	-0.376	-0.376	0.000	0.000	0.000	0.000
194	B	144	ILE	0	-0.009	-0.154	19.359	0.034	0.034	0.000	0.000	0.000	0.000
195	B	144	ILE	0	-0.058	0.130	17.191	0.000	0.000	0.000	0.000	0.000	0.000
196	B	145	THR	0	0.039	-0.077	20.380	0.004	0.004	0.000	0.000	0.000	0.000
197	B	145	THR	0	-0.061	0.005	22.944	0.011	0.011	0.000	0.000	0.000	0.000
198	B	146	ALA	0	0.092	-0.066	23.588	0.012	0.012	0.000	0.000	0.000	0.000
199	B	146	ALA	0	-0.031	0.091	25.622	0.004	0.004	0.000	0.000	0.000	0.000
200	B	147	ASP	0	0.133	-0.160	22.489	0.038	0.038	0.000	0.000	0.000	0.000
201	B	147	ASP	-1	-0.903	-0.790	21.094	-0.482	-0.482	0.000	0.000	0.000	0.000
202	B	148	VAL	0	-0.016	-0.138	23.112	0.011	0.011	0.000	0.000	0.000	0.000
203	B	148	VAL	0	-0.040	0.129	21.352	0.002	0.002	0.000	0.000	0.000	0.000
204	B	149	LEU	0	0.121	-0.098	23.831	0.010	0.010	0.000	0.000	0.000	0.000
205	B	149	LEU	0	-0.072	0.111	27.913	0.002	0.002	0.000	0.000	0.000	0.000
206	B	150	LYS	0	-0.016	-0.123	27.031	0.023	0.023	0.000	0.000	0.000	0.000
207	B	150	LYS	1	0.866	1.076	26.072	0.322	0.322	0.000	0.000	0.000	0.000
208	B	151	GLN	0	0.006	-0.157	25.686	0.024	0.024	0.000	0.000	0.000	0.000
209	B	151	GLN	0	0.002	0.146	23.971	0.006	0.006	0.000	0.000	0.000	0.000
210	B	152	VAL	0	0.036	-0.107	27.124	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	152	VAL	0	-0.085	0.140	27.242	0.003	0.003	0.000	0.000	0.000	0.000
212	B	153	LYS	0	-0.148	-0.161	28.662	0.019	0.019	0.000	0.000	0.000	0.000
213	B	153	LYS	1	1.014	1.032	28.854	0.277	0.277	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:GLY)