FMO DATABASE

FMODB ID: N263Q

Calculation Name: 3DLV-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DLV

Chain ID: B

ChEMBL ID:

UniProt ID: Q8TZT9

Base Structure: X-ray

Registration Date: 2025-07-08

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	OptHSide
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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-801032.938764
FMO2-HF: Nuclear repulsion	759984.378539
FMO2-HF: Total energy	-41048.560225
FMO2-MP2: Total energy	-41170.820665

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:2:GLY)

Summations of interaction energy for fragment #1(B:2: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.
-2.757	-5.631	15.508	-7.446	-5.187	-0.036

Interaction energy analysis for fragmet #1(B:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.017

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	3	ARG	1	0.783	0.996	4.548	1.875	2.139	0.000	-0.123	-0.140	0.000
4	B	4	PHE	0	0.020	-0.065	3.793	0.049	1.852	-0.017	-0.951	-0.835	0.005
5	B	4	PHE	0	-0.082	0.055	2.656	0.051	0.744	0.133	-0.269	-0.558	0.001
6	B	5	VAL	0	0.069	-0.122	6.481	-0.193	-0.193	0.000	0.000	0.000	0.000
7	B	5	VAL	0	-0.046	0.134	10.262	0.026	0.026	0.000	0.000	0.000	0.000
8	B	6	VAL	0	0.078	-0.106	9.827	0.048	0.048	0.000	0.000	0.000	0.000
9	B	6	VAL	0	-0.098	0.099	9.060	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	7	TRP	0	0.171	-0.082	11.392	0.024	0.024	0.000	0.000	0.000	0.000
11	B	7	TRP	0	-0.050	0.132	14.934	0.005	0.005	0.000	0.000	0.000	0.000
12	B	8	PRO	0	0.054	-0.089	14.965	0.015	0.015	0.000	0.000	0.000	0.000
13	B	9	SER	0	0.063	-0.005	17.285	0.016	0.016	0.000	0.000	0.000	0.000
14	B	9	SER	0	-0.010	0.094	18.709	0.001	0.001	0.000	0.000	0.000	0.000
15	B	10	GLU	0	0.109	-0.084	14.501	0.071	0.071	0.000	0.000	0.000	0.000
16	B	10	GLU	-1	-0.905	-0.773	12.402	-0.725	-0.725	0.000	0.000	0.000	0.000
17	B	11	LEU	0	0.065	-0.087	15.871	0.051	0.051	0.000	0.000	0.000	0.000
18	B	11	LEU	0	-0.095	0.077	13.968	-0.011	-0.011	0.000	0.000	0.000	0.000
19	B	12	ASP	0	0.132	-0.112	16.848	0.006	0.006	0.000	0.000	0.000	0.000
20	B	12	ASP	-1	-0.811	-0.757	20.458	-0.243	-0.243	0.000	0.000	0.000	0.000
21	B	13	SER	0	0.030	-0.125	20.530	0.018	0.018	0.000	0.000	0.000	0.000
22	B	13	SER	0	-0.030	0.089	22.605	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	14	ARG	0	0.045	-0.138	22.979	0.023	0.023	0.000	0.000	0.000	0.000
24	B	14	ARG	1	0.808	1.047	24.767	0.201	0.201	0.000	0.000	0.000	0.000
25	B	15	LEU	0	-0.002	-0.086	23.224	0.021	0.021	0.000	0.000	0.000	0.000
26	B	15	LEU	0	-0.069	0.137	21.295	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	16	SER	0	0.041	-0.079	23.775	0.002	0.002	0.000	0.000	0.000	0.000
28	B	16	SER	0	0.020	0.083	25.748	0.002	0.002	0.000	0.000	0.000	0.000
29	B	17	ARG	0	0.127	-0.074	21.046	-0.020	-0.020	0.000	0.000	0.000	0.000
30	B	17	ARG	1	0.763	0.996	16.832	0.106	0.106	0.000	0.000	0.000	0.000
31	B	18	LYS	0	0.053	-0.060	21.247	-0.011	-0.011	0.000	0.000	0.000	0.000
32	B	18	LYS	1	0.886	1.060	25.359	0.065	0.065	0.000	0.000	0.000	0.000
33	B	19	TYR	0	0.088	-0.108	23.348	0.002	0.002	0.000	0.000	0.000	0.000
34	B	19	TYR	0	-0.172	0.047	23.807	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	20	GLY	0	0.039	-0.092	19.311	-0.019	-0.019	0.000	0.000	0.000	0.000
36	B	21	ARG	0	0.149	0.031	17.644	-0.043	-0.043	0.000	0.000	0.000	0.000
37	B	21	ARG	1	0.659	1.003	18.473	0.173	0.173	0.000	0.000	0.000	0.000
38	B	22	ILE	0	0.012	-0.164	14.582	0.055	0.055	0.000	0.000	0.000	0.000
39	B	22	ILE	0	-0.063	0.132	12.724	0.000	0.000	0.000	0.000	0.000	0.000
40	B	23	VAL	0	0.034	-0.127	15.528	0.069	0.069	0.000	0.000	0.000	0.000
41	B	23	VAL	0	-0.046	0.149	13.918	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	24	PRO	0	-0.007	-0.119	16.208	0.018	0.018	0.000	0.000	0.000	0.000
43	B	25	ARG	0	0.134	0.047	19.285	-0.026	-0.026	0.000	0.000	0.000	0.000
44	B	25	ARG	1	0.928	1.070	23.651	0.063	0.063	0.000	0.000	0.000	0.000
45	B	26	SER	0	0.070	-0.066	22.413	-0.015	-0.015	0.000	0.000	0.000	0.000
46	B	26	SER	0	-0.038	0.067	22.777	0.001	0.001	0.000	0.000	0.000	0.000
47	B	27	ILE	0	0.093	-0.069	18.619	0.005	0.005	0.000	0.000	0.000	0.000
48	B	27	ILE	0	-0.123	0.070	16.625	0.000	0.000	0.000	0.000	0.000	0.000
49	B	28	ALA	0	0.142	-0.063	18.770	-0.036	-0.036	0.000	0.000	0.000	0.000
50	B	28	ALA	0	-0.124	0.095	19.272	0.004	0.004	0.000	0.000	0.000	0.000
51	B	29	VAL	0	0.008	-0.113	19.751	0.035	0.035	0.000	0.000	0.000	0.000
52	B	29	VAL	0	-0.056	0.105	19.306	0.000	0.000	0.000	0.000	0.000	0.000
53	B	30	GLU	0	0.158	-0.076	21.676	-0.020	-0.020	0.000	0.000	0.000	0.000
54	B	30	GLU	-1	-0.999	-0.827	25.896	-0.163	-0.163	0.000	0.000	0.000	0.000
55	B	31	SER	0	-0.026	-0.102	23.584	-0.011	-0.011	0.000	0.000	0.000	0.000
56	B	31	SER	0	0.011	0.093	25.262	0.006	0.006	0.000	0.000	0.000	0.000
57	B	32	PRO	0	-0.007	-0.093	18.623	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	33	ARG	0	0.142	0.032	20.670	-0.010	-0.010	0.000	0.000	0.000	0.000
59	B	33	ARG	1	0.750	1.002	22.310	0.302	0.302	0.000	0.000	0.000	0.000
60	B	34	VAL	0	0.059	-0.135	18.143	-0.036	-0.036	0.000	0.000	0.000	0.000
61	B	34	VAL	0	0.009	0.156	17.587	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	35	GLU	0	0.082	-0.091	17.958	-0.075	-0.075	0.000	0.000	0.000	0.000
63	B	35	GLU	-1	-0.813	-0.769	21.872	-0.337	-0.337	0.000	0.000	0.000	0.000
64	B	36	GLU	0	0.097	-0.118	19.527	-0.021	-0.021	0.000	0.000	0.000	0.000
65	B	36	GLU	-1	-0.840	-0.746	19.958	-0.311	-0.311	0.000	0.000	0.000	0.000
66	B	37	ILE	0	0.088	-0.084	15.550	0.005	0.005	0.000	0.000	0.000	0.000
67	B	37	ILE	0	-0.112	0.085	13.514	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	38	VAL	0	0.053	-0.104	14.473	-0.128	-0.128	0.000	0.000	0.000	0.000
69	B	38	VAL	0	-0.079	0.113	15.486	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	39	ARG	0	0.186	-0.061	15.182	-0.073	-0.073	0.000	0.000	0.000	0.000
71	B	39	ARG	1	0.781	1.035	19.028	0.369	0.369	0.000	0.000	0.000	0.000
72	B	40	ALA	0	0.087	-0.084	15.680	0.021	0.021	0.000	0.000	0.000	0.000
73	B	40	ALA	0	-0.090	0.075	15.185	0.003	0.003	0.000	0.000	0.000	0.000
74	B	41	ALA	0	0.054	-0.105	11.595	0.048	0.048	0.000	0.000	0.000	0.000
75	B	41	ALA	0	-0.067	0.090	10.872	-0.046	-0.046	0.000	0.000	0.000	0.000
76	B	42	GLU	0	0.072	-0.130	11.777	-0.124	-0.124	0.000	0.000	0.000	0.000
77	B	42	GLU	-1	-0.958	-0.824	14.629	-0.588	-0.588	0.000	0.000	0.000	0.000
78	B	43	GLU	0	0.040	-0.123	14.137	0.026	0.026	0.000	0.000	0.000	0.000
79	B	43	GLU	-1	-0.901	-0.788	16.343	-0.338	-0.338	0.000	0.000	0.000	0.000
80	B	44	LEU	0	0.005	-0.122	11.764	0.126	0.126	0.000	0.000	0.000	0.000
81	B	44	LEU	0	-0.102	0.077	10.956	0.000	0.000	0.000	0.000	0.000	0.000
82	B	45	LYS	0	-0.040	-0.098	10.824	-0.068	-0.068	0.000	0.000	0.000	0.000
83	B	45	LYS	1	0.798	1.020	11.412	0.532	0.532	0.000	0.000	0.000	0.000
84	B	46	PHE	0	0.082	-0.089	7.812	-0.059	-0.059	0.000	0.000	0.000	0.000
85	B	46	PHE	0	-0.066	0.070	7.653	-0.108	-0.108	0.000	0.000	0.000	0.000
86	B	47	LYS	0	0.200	-0.054	7.554	0.331	0.331	0.000	0.000	0.000	0.000
87	B	47	LYS	1	0.741	1.024	8.016	1.202	1.202	0.000	0.000	0.000	0.000
88	B	48	VAL	0	0.029	-0.158	8.853	-0.513	-0.513	0.000	0.000	0.000	0.000
89	B	48	VAL	0	-0.024	0.133	12.085	0.007	0.007	0.000	0.000	0.000	0.000
90	B	49	ILE	0	0.040	-0.079	10.598	0.189	0.189	0.000	0.000	0.000	0.000
91	B	49	ILE	0	-0.143	0.047	8.209	0.026	0.026	0.000	0.000	0.000	0.000
92	B	50	ARG	0	0.147	-0.076	11.680	0.163	0.163	0.000	0.000	0.000	0.000
93	B	50	ARG	1	0.760	0.984	13.842	0.487	0.487	0.000	0.000	0.000	0.000
94	B	51	VAL	0	-0.001	-0.134	13.933	-0.143	-0.143	0.000	0.000	0.000	0.000
95	B	51	VAL	0	-0.030	0.117	15.558	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	52	GLU	0	0.085	-0.098	16.668	0.046	0.046	0.000	0.000	0.000	0.000
97	B	52	GLU	-1	-0.898	-0.773	17.390	-0.449	-0.449	0.000	0.000	0.000	0.000
98	B	53	GLU	0	0.111	-0.099	19.238	-0.030	-0.030	0.000	0.000	0.000	0.000
99	B	53	GLU	-1	-0.968	-0.825	21.244	-0.346	-0.346	0.000	0.000	0.000	0.000
100	B	54	ASP	0	0.025	-0.141	22.037	0.009	0.009	0.000	0.000	0.000	0.000
101	B	54	ASP	-1	-0.934	-0.815	24.607	-0.244	-0.244	0.000	0.000	0.000	0.000
102	B	55	LYS	0	0.059	-0.092	25.161	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	55	LYS	1	0.719	0.971	25.776	0.281	0.281	0.000	0.000	0.000	0.000
104	B	56	LEU	0	0.146	-0.099	28.114	0.005	0.005	0.000	0.000	0.000	0.000
105	B	56	LEU	0	-0.045	0.148	29.515	0.001	0.001	0.000	0.000	0.000	0.000
106	B	57	ASN	0	0.132	-0.063	30.997	0.000	0.000	0.000	0.000	0.000	0.000
107	B	57	ASN	0	-0.137	0.060	35.560	0.000	0.000	0.000	0.000	0.000	0.000
108	B	58	PRO	0	-0.154	-0.166	32.484	0.006	0.006	0.000	0.000	0.000	0.000
109	B	59	ARG	0	0.327	0.099	33.316	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	59	ARG	1	0.639	0.940	30.948	0.143	0.143	0.000	0.000	0.000	0.000
111	B	60	LEU	0	0.069	-0.088	35.603	0.003	0.003	0.000	0.000	0.000	0.000
112	B	60	LEU	0	-0.048	0.103	38.920	0.000	0.000	0.000	0.000	0.000	0.000
113	B	61	SER	0	0.019	-0.062	38.606	0.007	0.007	0.000	0.000	0.000	0.000
114	B	61	SER	0	-0.025	0.065	37.479	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	62	GLY	0	0.013	-0.092	38.185	0.004	0.004	0.000	0.000	0.000	0.000
116	B	63	ILE	0	0.033	0.005	37.036	0.002	0.002	0.000	0.000	0.000	0.000
117	B	63	ILE	0	-0.092	0.076	35.827	0.000	0.000	0.000	0.000	0.000	0.000
118	B	64	ASP	0	0.089	-0.094	32.827	0.003	0.003	0.000	0.000	0.000	0.000
119	B	64	ASP	-1	-0.934	-0.847	31.717	-0.142	-0.142	0.000	0.000	0.000	0.000
120	B	65	GLU	0	0.041	-0.135	31.791	0.000	0.000	0.000	0.000	0.000	0.000
121	B	65	GLU	-1	-0.916	-0.797	32.721	-0.118	-0.118	0.000	0.000	0.000	0.000
122	B	66	GLU	0	0.042	-0.114	28.463	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	66	GLU	-1	-0.896	-0.780	27.429	-0.151	-0.151	0.000	0.000	0.000	0.000
124	B	67	LEU	0	-0.008	-0.129	26.715	-0.021	-0.021	0.000	0.000	0.000	0.000
125	B	67	LEU	0	-0.043	0.124	25.915	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	68	ARG	0	0.170	-0.066	27.931	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	68	ARG	1	0.805	1.044	29.375	0.189	0.189	0.000	0.000	0.000	0.000
128	B	69	THR	0	0.029	-0.055	25.910	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	69	THR	0	-0.089	0.028	23.876	0.005	0.005	0.000	0.000	0.000	0.000
130	B	70	PHE	0	0.073	-0.107	22.436	0.001	0.001	0.000	0.000	0.000	0.000
131	B	70	PHE	0	-0.047	0.132	19.433	-0.008	-0.008	0.000	0.000	0.000	0.000
132	B	71	GLY	0	0.014	-0.116	19.626	0.004	0.004	0.000	0.000	0.000	0.000
133	B	72	MET	0	0.031	-0.030	15.617	0.008	0.008	0.000	0.000	0.000	0.000
134	B	72	MET	0	-0.050	0.110	14.708	0.004	0.004	0.000	0.000	0.000	0.000
135	B	73	ILE	0	0.063	-0.088	13.242	0.072	0.072	0.000	0.000	0.000	0.000
136	B	73	ILE	0	-0.081	0.106	11.979	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	74	VAL	0	0.097	-0.084	10.099	-0.139	-0.139	0.000	0.000	0.000	0.000
138	B	74	VAL	0	-0.088	0.093	8.980	0.006	0.006	0.000	0.000	0.000	0.000
139	B	75	LEU	0	0.055	-0.119	7.900	0.366	0.366	0.000	0.000	0.000	0.000
140	B	75	LEU	0	-0.018	0.122	7.279	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	76	GLU	0	0.102	-0.101	4.455	-1.081	-1.034	-0.001	-0.074	0.028	0.000
142	B	76	GLU	-1	-0.846	-0.725	4.275	-1.756	-1.529	0.000	-0.029	-0.198	0.000
143	B	77	SER	0	0.036	-0.093	2.876	1.323	2.223	0.037	-0.421	-0.515	0.001
144	B	77	SER	0	-0.037	0.062	3.614	0.450	0.642	0.007	-0.080	-0.120	0.000
145	B	78	PRO	0	0.011	-0.066	1.737	-4.840	-12.706	15.257	-5.106	-2.285	-0.040
146	B	79	TYR	0	0.058	0.004	4.113	1.986	2.216	0.001	-0.041	-0.190	0.000
147	B	79	TYR	0	-0.081	0.084	6.113	0.043	0.043	0.000	0.000	0.000	0.000
148	B	80	GLY	0	0.067	-0.064	3.119	-1.881	-1.267	0.093	-0.351	-0.355	-0.003
149	B	81	LYS	0	0.137	0.005	4.738	-0.847	-0.825	-0.002	-0.001	-0.019	0.000
150	B	81	LYS	1	0.745	1.000	5.705	0.993	0.993	0.000	0.000	0.000	0.000
151	B	82	SER	0	0.093	-0.058	6.074	-0.061	-0.061	0.000	0.000	0.000	0.000
152	B	82	SER	0	-0.053	0.053	9.847	0.020	0.020	0.000	0.000	0.000	0.000
153	B	83	LYS	0	0.017	-0.099	8.410	-0.059	-0.059	0.000	0.000	0.000	0.000
154	B	83	LYS	1	0.935	1.075	8.107	-0.294	-0.294	0.000	0.000	0.000	0.000
155	B	84	SER	0	0.034	-0.088	6.879	0.236	0.236	0.000	0.000	0.000	0.000
156	B	84	SER	0	-0.018	0.111	6.271	-0.311	-0.311	0.000	0.000	0.000	0.000
157	B	85	LEU	0	0.098	-0.097	8.108	-0.020	-0.020	0.000	0.000	0.000	0.000
158	B	85	LEU	0	-0.086	0.093	9.494	0.024	0.024	0.000	0.000	0.000	0.000
159	B	86	LYS	0	0.125	-0.056	10.870	0.034	0.034	0.000	0.000	0.000	0.000
160	B	86	LYS	1	0.829	1.035	12.594	0.075	0.075	0.000	0.000	0.000	0.000
161	B	87	LEU	0	0.077	-0.096	11.734	0.082	0.082	0.000	0.000	0.000	0.000
162	B	87	LEU	0	-0.079	0.104	9.832	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	88	ILE	0	0.105	-0.065	12.027	0.072	0.072	0.000	0.000	0.000	0.000
164	B	88	ILE	0	-0.067	0.091	9.820	-0.019	-0.019	0.000	0.000	0.000	0.000
165	B	89	ALA	0	0.120	-0.081	13.492	0.033	0.033	0.000	0.000	0.000	0.000
166	B	89	ALA	0	-0.095	0.087	15.896	0.008	0.008	0.000	0.000	0.000	0.000
167	B	90	GLN	0	-0.003	-0.126	16.114	0.035	0.035	0.000	0.000	0.000	0.000
168	B	90	GLN	0	-0.069	0.080	16.004	-0.016	-0.016	0.000	0.000	0.000	0.000
169	B	91	LYS	0	0.135	-0.086	16.426	0.063	0.063	0.000	0.000	0.000	0.000
170	B	91	LYS	1	0.719	1.010	16.014	0.323	0.323	0.000	0.000	0.000	0.000
171	B	92	ILE	0	0.124	-0.085	17.727	0.031	0.031	0.000	0.000	0.000	0.000
172	B	92	ILE	0	-0.079	0.098	16.703	0.000	0.000	0.000	0.000	0.000	0.000
173	B	93	ARG	0	0.116	-0.070	19.607	0.024	0.024	0.000	0.000	0.000	0.000
174	B	93	ARG	1	0.717	0.970	20.551	0.212	0.212	0.000	0.000	0.000	0.000
175	B	94	GLU	0	0.050	-0.135	21.190	0.030	0.030	0.000	0.000	0.000	0.000
176	B	94	GLU	-1	-0.888	-0.756	20.629	-0.260	-0.260	0.000	0.000	0.000	0.000
177	B	95	PHE	0	-0.008	-0.129	21.733	0.027	0.027	0.000	0.000	0.000	0.000
178	B	95	PHE	0	-0.070	0.092	18.623	0.003	0.003	0.000	0.000	0.000	0.000
179	B	96	ARG	0	0.141	-0.054	23.213	0.016	0.016	0.000	0.000	0.000	0.000
180	B	96	ARG	1	0.654	0.923	23.134	0.271	0.271	0.000	0.000	0.000	0.000
181	B	97	ARG	0	0.114	-0.070	25.710	0.012	0.012	0.000	0.000	0.000	0.000
182	B	97	ARG	1	0.861	1.045	26.132	0.143	0.143	0.000	0.000	0.000	0.000
183	B	98	ARG	0	0.118	-0.046	26.468	0.018	0.018	0.000	0.000	0.000	0.000
184	B	98	ARG	1	0.750	0.995	22.550	0.222	0.222	0.000	0.000	0.000	0.000
185	B	99	SER	0	-0.022	-0.089	27.666	0.013	0.013	0.000	0.000	0.000	0.000
186	B	99	SER	0	-0.091	0.024	26.880	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	100	ALA	0	0.109	-0.070	29.460	0.007	0.007	0.000	0.000	0.000	0.000
188	B	100	ALA	0	-0.100	0.091	30.842	0.000	0.000	0.000	0.000	0.000	0.000
189	B	101	GLY	0	-0.002	-0.094	31.222	0.009	0.009	0.000	0.000	0.000	0.000
190	B	102	THR	0	-0.001	-0.005	32.717	0.009	0.009	0.000	0.000	0.000	0.000
191	B	102	THR	0	-0.017	0.079	34.589	0.002	0.002	0.000	0.000	0.000	0.000
192	B	103	LEU	0	0.094	-0.065	32.354	-0.011	-0.011	0.000	0.000	0.000	0.000
193	B	103	LEU	0	-0.122	0.076	32.213	0.001	0.001	0.000	0.000	0.000	0.000
194	B	104	VAL	0	0.042	-0.121	33.035	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	104	VAL	0	-0.073	0.102	36.039	0.001	0.001	0.000	0.000	0.000	0.000
196	B	105	PRO	0	0.007	-0.087	34.379	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:GLY)