FMO DATABASE

FMODB ID: K2J23

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	OptAll
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	-719855.04792
FMO2-HF: Nuclear repulsion	678165.682059
FMO2-HF: Total energy	-41689.365861
FMO2-MP2: Total energy	-41811.008409

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.
-18.607	-18.6	14.618	-8.518	-6.108	-0.076

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 : -0.020 / q_NPA : -0.028

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	-0.109	0.069	4.105	0.580	0.840	0.002	-0.123	-0.139	0.000
4	B	13	ALA	0	0.070	-0.103	3.561	-0.219	2.233	-0.008	-1.417	-1.027	0.003
5	B	13	ALA	0	-0.120	0.072	5.398	0.254	0.254	0.000	0.000	0.000	0.000
6	B	14	ASP	0	0.118	-0.096	4.077	1.265	1.573	0.000	-0.177	-0.130	0.000
7	B	14	ASP	-1	-0.922	-0.810	1.841	-18.643	-21.717	14.626	-6.797	-4.756	-0.079
8	B	15	LYS	0	0.093	-0.084	5.264	0.910	0.971	-0.002	-0.004	-0.056	0.000
9	B	15	LYS	1	0.678	0.985	7.886	1.253	1.253	0.000	0.000	0.000	0.000
10	B	16	ILE	0	0.078	-0.102	8.545	0.017	0.017	0.000	0.000	0.000	0.000
11	B	16	ILE	0	-0.089	0.082	8.769	0.065	0.065	0.000	0.000	0.000	0.000
12	B	17	ALA	0	0.116	-0.075	10.888	0.086	0.086	0.000	0.000	0.000	0.000
13	B	17	ALA	0	-0.087	0.075	14.424	0.004	0.004	0.000	0.000	0.000	0.000
14	B	18	ILE	0	-0.002	-0.102	14.689	-0.020	-0.020	0.000	0.000	0.000	0.000
15	B	18	ILE	0	-0.046	0.107	16.995	0.012	0.012	0.000	0.000	0.000	0.000
16	B	19	VAL	0	0.079	-0.114	17.991	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	19	VAL	0	-0.056	0.096	19.810	0.004	0.004	0.000	0.000	0.000	0.000
18	B	20	ASN	0	0.236	-0.013	21.335	0.009	0.009	0.000	0.000	0.000	0.000
19	B	20	ASN	0	-0.119	0.080	25.124	0.008	0.008	0.000	0.000	0.000	0.000
20	B	21	MET	0	0.056	-0.155	24.362	0.013	0.013	0.000	0.000	0.000	0.000
21	B	21	MET	0	-0.078	0.135	23.190	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.009	-0.087	25.805	0.016	0.016	0.000	0.000	0.000	0.000
23	B	23	SER	0	0.099	0.048	28.474	0.017	0.017	0.000	0.000	0.000	0.000
24	B	23	SER	0	-0.035	0.068	28.247	0.001	0.001	0.000	0.000	0.000	0.000
25	B	24	LEU	0	0.030	-0.114	27.507	0.018	0.018	0.000	0.000	0.000	0.000
26	B	24	LEU	0	-0.072	0.110	24.401	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	25	PHE	0	0.142	-0.061	28.895	0.005	0.005	0.000	0.000	0.000	0.000
28	B	25	PHE	0	-0.118	0.077	29.891	0.002	0.002	0.000	0.000	0.000	0.000
29	B	26	GLN	0	0.047	-0.104	31.062	0.007	0.007	0.000	0.000	0.000	0.000
30	B	26	GLN	0	-0.117	0.080	32.532	0.007	0.007	0.000	0.000	0.000	0.000
31	B	27	GLN	0	0.163	-0.082	32.684	0.014	0.014	0.000	0.000	0.000	0.000
32	B	27	GLN	0	-0.079	0.095	30.676	0.002	0.002	0.000	0.000	0.000	0.000
33	B	28	VAL	0	0.027	-0.122	32.349	0.010	0.010	0.000	0.000	0.000	0.000
34	B	28	VAL	0	-0.064	0.117	30.319	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	29	ALA	0	0.128	-0.081	33.549	0.004	0.004	0.000	0.000	0.000	0.000
36	B	29	ALA	0	-0.061	0.108	35.536	0.001	0.001	0.000	0.000	0.000	0.000
37	B	30	GLN	0	0.091	-0.096	36.344	0.008	0.008	0.000	0.000	0.000	0.000
38	B	30	GLN	0	-0.107	0.099	37.128	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	31	LYS	0	0.027	-0.099	36.870	0.010	0.010	0.000	0.000	0.000	0.000
40	B	31	LYS	1	0.855	1.060	34.095	0.186	0.186	0.000	0.000	0.000	0.000
41	B	32	THR	0	-0.049	-0.111	37.865	0.001	0.001	0.000	0.000	0.000	0.000
42	B	32	THR	0	-0.094	0.016	36.114	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	33	GLY	0	0.065	-0.064	38.944	0.004	0.004	0.000	0.000	0.000	0.000
44	B	34	VAL	0	0.044	-0.018	39.540	0.009	0.009	0.000	0.000	0.000	0.000
45	B	34	VAL	0	-0.025	0.121	37.663	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	35	SER	0	0.104	-0.029	40.880	0.004	0.004	0.000	0.000	0.000	0.000
47	B	35	SER	0	-0.024	0.064	41.186	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	36	ASN	0	0.132	-0.038	42.473	0.005	0.005	0.000	0.000	0.000	0.000
49	B	36	ASN	0	-0.097	0.063	45.229	0.004	0.004	0.000	0.000	0.000	0.000
50	B	37	THR	0	0.010	-0.085	44.403	0.007	0.007	0.000	0.000	0.000	0.000
51	B	37	THR	0	-0.041	0.060	43.512	0.001	0.001	0.000	0.000	0.000	0.000
52	B	38	LEU	0	0.116	-0.083	44.019	0.005	0.005	0.000	0.000	0.000	0.000
53	B	38	LEU	0	-0.099	0.113	41.271	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	39	GLU	0	0.172	-0.066	45.270	0.004	0.004	0.000	0.000	0.000	0.000
55	B	39	GLU	-1	-0.961	-0.820	46.165	-0.092	-0.092	0.000	0.000	0.000	0.000
56	B	40	ASN	0	-0.003	-0.111	48.007	0.005	0.005	0.000	0.000	0.000	0.000
57	B	40	ASN	0	-0.074	0.075	48.626	0.004	0.004	0.000	0.000	0.000	0.000
58	B	41	GLU	0	0.130	-0.087	47.943	0.005	0.005	0.000	0.000	0.000	0.000
59	B	41	GLU	-1	-0.925	-0.800	45.488	-0.104	-0.104	0.000	0.000	0.000	0.000
60	B	42	PHE	0	-0.026	-0.138	49.380	0.003	0.003	0.000	0.000	0.000	0.000
61	B	42	PHE	0	-0.116	0.107	46.476	0.000	0.000	0.000	0.000	0.000	0.000
62	B	43	LYS	0	0.131	-0.102	50.875	0.004	0.004	0.000	0.000	0.000	0.000
63	B	43	LYS	1	0.809	1.039	50.325	0.083	0.083	0.000	0.000	0.000	0.000
64	B	44	GLY	0	0.013	-0.093	53.357	0.003	0.003	0.000	0.000	0.000	0.000
65	B	45	ARG	0	0.110	0.024	54.553	0.004	0.004	0.000	0.000	0.000	0.000
66	B	45	ARG	1	0.788	0.999	49.924	0.076	0.076	0.000	0.000	0.000	0.000
67	B	46	ALA	0	0.136	-0.080	54.430	0.002	0.002	0.000	0.000	0.000	0.000
68	B	46	ALA	0	-0.085	0.101	53.437	0.000	0.000	0.000	0.000	0.000	0.000
69	B	47	SER	0	0.066	-0.055	55.507	0.002	0.002	0.000	0.000	0.000	0.000
70	B	47	SER	0	-0.056	0.057	58.136	0.001	0.001	0.000	0.000	0.000	0.000
71	B	48	GLU	0	-0.014	-0.132	58.696	0.003	0.003	0.000	0.000	0.000	0.000
72	B	48	GLU	-1	-0.894	-0.789	58.909	-0.056	-0.056	0.000	0.000	0.000	0.000
73	B	49	LEU	0	0.075	-0.132	57.956	0.002	0.002	0.000	0.000	0.000	0.000
74	B	49	LEU	0	-0.089	0.104	55.745	0.000	0.000	0.000	0.000	0.000	0.000
75	B	50	GLN	0	0.088	-0.115	58.900	0.002	0.002	0.000	0.000	0.000	0.000
76	B	50	GLN	0	-0.071	0.101	57.477	0.000	0.000	0.000	0.000	0.000	0.000
77	B	51	ARG	0	0.065	-0.083	60.187	0.002	0.002	0.000	0.000	0.000	0.000
78	B	51	ARG	1	0.853	1.051	62.994	0.049	0.049	0.000	0.000	0.000	0.000
79	B	52	MET	0	-0.093	-0.110	62.390	0.002	0.002	0.000	0.000	0.000	0.000
80	B	52	MET	0	-0.001	0.026	61.941	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	87	ALA	0	0.214	0.044	60.629	0.000	0.000	0.000	0.000	0.000	0.000
82	B	87	ALA	0	-0.085	0.106	59.868	0.000	0.000	0.000	0.000	0.000	0.000
83	B	88	GLN	0	0.050	-0.115	57.519	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	88	GLN	0	-0.065	0.113	56.964	0.001	0.001	0.000	0.000	0.000	0.000
85	B	89	LYS	0	0.038	-0.130	56.531	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	89	LYS	1	0.739	0.991	57.032	0.056	0.056	0.000	0.000	0.000	0.000
87	B	90	ALA	0	0.126	-0.101	54.912	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	90	ALA	0	-0.050	0.122	55.121	0.000	0.000	0.000	0.000	0.000	0.000
89	B	91	GLN	0	0.134	-0.071	51.944	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	91	GLN	0	-0.056	0.119	50.216	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	92	ALA	0	0.103	-0.111	50.692	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.066	0.113	53.012	0.001	0.001	0.000	0.000	0.000	0.000
93	B	93	PHE	0	0.084	-0.072	50.512	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	93	PHE	0	-0.151	0.072	51.452	0.000	0.000	0.000	0.000	0.000	0.000
95	B	94	GLU	0	0.092	-0.117	48.752	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	94	GLU	-1	-0.976	-0.847	48.360	-0.075	-0.075	0.000	0.000	0.000	0.000
97	B	95	GLN	0	0.104	-0.094	46.021	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	95	GLN	0	-0.112	0.081	46.415	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	96	ASP	0	0.080	-0.079	45.253	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	96	ASP	-1	-0.841	-0.763	47.300	-0.085	-0.085	0.000	0.000	0.000	0.000
101	B	97	ARG	0	0.087	-0.096	45.210	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	97	ARG	1	0.778	1.011	45.937	0.088	0.088	0.000	0.000	0.000	0.000
103	B	98	ALA	0	0.114	-0.081	42.527	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	98	ALA	0	-0.073	0.105	42.508	0.001	0.001	0.000	0.000	0.000	0.000
105	B	99	ARG	0	0.090	-0.105	40.973	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	99	ARG	1	0.719	0.986	41.923	0.099	0.099	0.000	0.000	0.000	0.000
107	B	100	ARG	0	0.034	-0.120	40.435	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	100	ARG	1	0.676	0.948	41.079	0.115	0.115	0.000	0.000	0.000	0.000
109	B	101	SER	0	0.053	-0.101	40.152	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	101	SER	0	-0.060	0.063	39.966	0.000	0.000	0.000	0.000	0.000	0.000
111	B	102	ASN	0	0.078	-0.091	36.741	-0.010	-0.010	0.000	0.000	0.000	0.000
112	B	102	ASN	0	-0.125	0.076	35.208	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	103	GLU	0	0.079	-0.113	35.787	-0.013	-0.013	0.000	0.000	0.000	0.000
114	B	103	GLU	-1	-0.856	-0.750	38.728	-0.114	-0.114	0.000	0.000	0.000	0.000
115	B	104	GLU	0	0.036	-0.127	36.084	-0.011	-0.011	0.000	0.000	0.000	0.000
116	B	104	GLU	-1	-0.830	-0.750	37.926	-0.139	-0.139	0.000	0.000	0.000	0.000
117	B	105	ARG	0	0.069	-0.082	34.258	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	105	ARG	1	0.854	1.067	30.270	0.180	0.180	0.000	0.000	0.000	0.000
119	B	106	GLY	0	0.066	-0.092	31.654	-0.015	-0.015	0.000	0.000	0.000	0.000
120	B	107	LYS	0	0.090	0.011	31.057	-0.020	-0.020	0.000	0.000	0.000	0.000
121	B	107	LYS	1	0.797	1.010	34.470	0.146	0.146	0.000	0.000	0.000	0.000
122	B	108	LEU	0	0.017	-0.110	31.591	-0.014	-0.014	0.000	0.000	0.000	0.000
123	B	108	LEU	0	-0.073	0.104	32.252	0.000	0.000	0.000	0.000	0.000	0.000
124	B	109	VAL	0	0.096	-0.085	28.365	-0.016	-0.016	0.000	0.000	0.000	0.000
125	B	109	VAL	0	-0.080	0.100	26.731	0.001	0.001	0.000	0.000	0.000	0.000
126	B	110	THR	0	0.068	-0.089	26.822	-0.029	-0.029	0.000	0.000	0.000	0.000
127	B	110	THR	0	-0.044	0.078	27.492	0.003	0.003	0.000	0.000	0.000	0.000
128	B	111	ARG	0	0.090	-0.073	26.753	-0.030	-0.030	0.000	0.000	0.000	0.000
129	B	111	ARG	1	0.817	1.029	30.241	0.209	0.209	0.000	0.000	0.000	0.000
130	B	112	ILE	0	0.098	-0.078	26.612	-0.015	-0.015	0.000	0.000	0.000	0.000
131	B	112	ILE	0	-0.103	0.092	24.932	0.001	0.001	0.000	0.000	0.000	0.000
132	B	113	GLN	0	0.077	-0.112	22.792	-0.029	-0.029	0.000	0.000	0.000	0.000
133	B	113	GLN	0	-0.055	0.100	22.830	0.015	0.015	0.000	0.000	0.000	0.000
134	B	114	THR	0	0.016	-0.090	22.066	-0.057	-0.057	0.000	0.000	0.000	0.000
135	B	114	THR	0	-0.090	0.055	24.933	0.005	0.005	0.000	0.000	0.000	0.000
136	B	115	ALA	0	0.117	-0.085	22.960	-0.038	-0.038	0.000	0.000	0.000	0.000
137	B	115	ALA	0	-0.090	0.108	25.233	0.007	0.007	0.000	0.000	0.000	0.000
138	B	116	VAL	0	0.058	-0.104	20.785	-0.019	-0.019	0.000	0.000	0.000	0.000
139	B	116	VAL	0	-0.084	0.084	18.641	0.002	0.002	0.000	0.000	0.000	0.000
140	B	117	LYS	0	0.133	-0.065	18.117	-0.066	-0.066	0.000	0.000	0.000	0.000
141	B	117	LYS	1	0.863	1.071	17.160	0.634	0.634	0.000	0.000	0.000	0.000
142	B	118	SER	0	-0.015	-0.089	18.400	-0.080	-0.080	0.000	0.000	0.000	0.000
143	B	118	SER	0	-0.046	0.062	22.474	0.023	0.023	0.000	0.000	0.000	0.000
144	B	119	VAL	0	0.092	-0.092	19.667	-0.025	-0.025	0.000	0.000	0.000	0.000
145	B	119	VAL	0	-0.114	0.086	18.961	0.010	0.010	0.000	0.000	0.000	0.000
146	B	120	ALA	0	0.138	-0.075	15.921	0.000	0.000	0.000	0.000	0.000	0.000
147	B	120	ALA	0	-0.059	0.101	14.955	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	121	ASN	0	0.015	-0.109	14.548	-0.125	-0.125	0.000	0.000	0.000	0.000
149	B	121	ASN	0	-0.072	0.073	13.987	0.115	0.115	0.000	0.000	0.000	0.000
150	B	122	SER	0	0.056	-0.058	15.548	-0.054	-0.054	0.000	0.000	0.000	0.000
151	B	122	SER	0	-0.083	0.039	19.317	0.041	0.041	0.000	0.000	0.000	0.000
152	B	123	GLN	0	-0.031	-0.074	15.483	0.073	0.073	0.000	0.000	0.000	0.000
153	B	123	GLN	0	-0.065	0.066	15.762	0.005	0.005	0.000	0.000	0.000	0.000
154	B	124	ASP	0	0.067	-0.058	11.304	0.027	0.027	0.000	0.000	0.000	0.000
155	B	124	ASP	-1	-0.916	-0.854	10.681	-1.093	-1.093	0.000	0.000	0.000	0.000
156	B	125	ILE	0	0.190	-0.048	9.960	-0.402	-0.402	0.000	0.000	0.000	0.000
157	B	125	ILE	0	-0.187	0.052	12.547	0.079	0.079	0.000	0.000	0.000	0.000
158	B	126	ASP	0	0.068	-0.129	8.110	0.359	0.359	0.000	0.000	0.000	0.000
159	B	126	ASP	-1	-0.898	-0.801	6.627	-4.274	-4.274	0.000	0.000	0.000	0.000
160	B	127	LEU	0	0.043	-0.124	9.594	0.189	0.189	0.000	0.000	0.000	0.000
161	B	127	LEU	0	-0.086	0.108	9.668	0.016	0.016	0.000	0.000	0.000	0.000
162	B	128	VAL	0	0.010	-0.105	11.640	0.001	0.001	0.000	0.000	0.000	0.000
163	B	128	VAL	0	-0.089	0.090	15.110	0.013	0.013	0.000	0.000	0.000	0.000
164	B	129	VAL	0	0.069	-0.119	15.210	0.029	0.029	0.000	0.000	0.000	0.000
165	B	129	VAL	0	-0.055	0.122	14.401	0.003	0.003	0.000	0.000	0.000	0.000
166	B	130	ASP	0	0.173	-0.087	16.937	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	130	ASP	-1	-0.913	-0.809	21.381	-0.286	-0.286	0.000	0.000	0.000	0.000
168	B	131	ALA	0	0.149	-0.090	20.774	0.006	0.006	0.000	0.000	0.000	0.000
169	B	131	ALA	0	-0.098	0.092	22.317	0.002	0.002	0.000	0.000	0.000	0.000
170	B	132	ASN	0	0.000	-0.062	22.186	0.017	0.017	0.000	0.000	0.000	0.000
171	B	132	ASN	0	-0.148	0.009	23.824	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	133	ALA	0	0.092	-0.099	21.123	0.033	0.033	0.000	0.000	0.000	0.000
173	B	133	ALA	0	-0.091	0.100	20.367	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	134	VAL	0	-0.003	-0.130	19.771	0.012	0.012	0.000	0.000	0.000	0.000
175	B	134	VAL	0	-0.098	0.100	18.060	-0.010	-0.010	0.000	0.000	0.000	0.000
176	B	135	ALA	0	0.175	-0.082	20.695	-0.006	-0.006	0.000	0.000	0.000	0.000
177	B	135	ALA	0	-0.094	0.093	22.904	0.005	0.005	0.000	0.000	0.000	0.000
178	B	136	TYR	0	0.040	-0.119	20.990	0.015	0.015	0.000	0.000	0.000	0.000
179	B	136	TYR	0	-0.078	0.087	19.539	0.005	0.005	0.000	0.000	0.000	0.000
180	B	137	ASN	0	0.026	-0.074	17.967	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	137	ASN	0	-0.101	0.047	17.641	0.029	0.029	0.000	0.000	0.000	0.000
182	B	138	SER	0	0.025	-0.059	17.210	0.029	0.029	0.000	0.000	0.000	0.000
183	B	138	SER	0	-0.045	0.023	15.753	-0.007	-0.007	0.000	0.000	0.000	0.000
184	B	139	SER	0	0.014	-0.086	17.540	-0.047	-0.047	0.000	0.000	0.000	0.000
185	B	139	SER	0	-0.023	0.048	18.179	0.013	0.013	0.000	0.000	0.000	0.000
186	B	140	ASP	0	0.022	-0.101	13.595	-0.025	-0.025	0.000	0.000	0.000	0.000
187	B	140	ASP	-1	-0.880	-0.783	12.615	-0.317	-0.317	0.000	0.000	0.000	0.000
188	B	141	VAL	0	0.078	-0.078	12.990	-0.155	-0.155	0.000	0.000	0.000	0.000
189	B	141	VAL	0	-0.139	0.100	12.598	0.012	0.012	0.000	0.000	0.000	0.000
190	B	142	LYS	0	0.179	-0.067	14.806	0.090	0.090	0.000	0.000	0.000	0.000
191	B	142	LYS	1	0.754	0.993	16.182	0.495	0.495	0.000	0.000	0.000	0.000
192	B	143	ASP	0	0.128	-0.095	17.282	-0.061	-0.061	0.000	0.000	0.000	0.000
193	B	143	ASP	-1	-0.867	-0.744	21.391	-0.341	-0.341	0.000	0.000	0.000	0.000
194	B	144	ILE	0	-0.038	-0.131	19.455	0.031	0.031	0.000	0.000	0.000	0.000
195	B	144	ILE	0	-0.047	0.117	17.295	0.003	0.003	0.000	0.000	0.000	0.000
196	B	145	THR	0	0.072	-0.106	20.540	0.005	0.005	0.000	0.000	0.000	0.000
197	B	145	THR	0	-0.081	0.019	23.224	0.008	0.008	0.000	0.000	0.000	0.000
198	B	146	ALA	0	0.125	-0.085	23.983	0.012	0.012	0.000	0.000	0.000	0.000
199	B	146	ALA	0	-0.056	0.118	25.315	0.003	0.003	0.000	0.000	0.000	0.000
200	B	147	ASP	0	0.016	-0.131	22.746	0.034	0.034	0.000	0.000	0.000	0.000
201	B	147	ASP	-1	-0.826	-0.767	21.634	-0.405	-0.405	0.000	0.000	0.000	0.000
202	B	148	VAL	0	0.105	-0.097	23.582	0.005	0.005	0.000	0.000	0.000	0.000
203	B	148	VAL	0	-0.095	0.128	21.669	0.001	0.001	0.000	0.000	0.000	0.000
204	B	149	LEU	0	0.128	-0.114	24.321	0.007	0.007	0.000	0.000	0.000	0.000
205	B	149	LEU	0	-0.097	0.110	28.338	0.002	0.002	0.000	0.000	0.000	0.000
206	B	150	LYS	0	-0.011	-0.124	27.350	0.021	0.021	0.000	0.000	0.000	0.000
207	B	150	LYS	1	0.790	1.016	25.369	0.305	0.305	0.000	0.000	0.000	0.000
208	B	151	GLN	0	-0.012	-0.124	25.536	0.020	0.020	0.000	0.000	0.000	0.000
209	B	151	GLN	0	-0.004	0.141	24.084	0.013	0.013	0.000	0.000	0.000	0.000
210	B	152	VAL	0	0.132	-0.093	27.031	-0.010	-0.010	0.000	0.000	0.000	0.000
211	B	152	VAL	0	-0.067	0.114	27.687	0.003	0.003	0.000	0.000	0.000	0.000
212	B	153	LYS	0	-0.129	-0.155	29.055	0.024	0.024	0.000	0.000	0.000	0.000
213	B	153	LYS	1	0.954	1.003	28.269	0.283	0.283	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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