FMO DATABASE

FMODB ID: 37GNL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-801270.619017
FMO2-HF: Nuclear repulsion	760223.671908
FMO2-HF: Total energy	-41046.94711
FMO2-MP2: Total energy	-41169.268676

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.
-3.38	-5.924	14.127	-6.639	-4.944	-0.033

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 : 0.063 / q_NPA : 0.019

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	0.818	1.052	4.636	2.020	2.280	0.000	-0.125	-0.134	0.000
4	B	4	PHE	0	0.017	-0.078	3.793	0.336	2.025	-0.017	-0.878	-0.794	0.004
5	B	4	PHE	0	-0.071	0.057	2.793	0.108	0.674	0.072	-0.189	-0.449	0.001
6	B	5	VAL	0	0.069	-0.124	6.448	-0.238	-0.238	0.000	0.000	0.000	0.000
7	B	5	VAL	0	-0.048	0.134	10.359	0.027	0.027	0.000	0.000	0.000	0.000
8	B	6	VAL	0	0.055	-0.123	9.788	0.068	0.068	0.000	0.000	0.000	0.000
9	B	6	VAL	0	-0.085	0.105	9.059	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	7	TRP	0	0.150	-0.093	11.320	0.012	0.012	0.000	0.000	0.000	0.000
11	B	7	TRP	0	-0.067	0.123	14.754	0.005	0.005	0.000	0.000	0.000	0.000
12	B	8	PRO	0	0.047	-0.083	14.910	0.018	0.018	0.000	0.000	0.000	0.000
13	B	9	SER	0	0.067	0.002	17.216	0.015	0.015	0.000	0.000	0.000	0.000
14	B	9	SER	0	-0.010	0.101	18.825	0.001	0.001	0.000	0.000	0.000	0.000
15	B	10	GLU	0	0.111	-0.099	14.483	0.068	0.068	0.000	0.000	0.000	0.000
16	B	10	GLU	-1	-0.890	-0.778	12.448	-0.640	-0.640	0.000	0.000	0.000	0.000
17	B	11	LEU	0	0.068	-0.100	15.893	0.055	0.055	0.000	0.000	0.000	0.000
18	B	11	LEU	0	-0.082	0.085	13.707	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	12	ASP	0	0.133	-0.115	16.814	0.003	0.003	0.000	0.000	0.000	0.000
20	B	12	ASP	-1	-0.810	-0.747	20.338	-0.227	-0.227	0.000	0.000	0.000	0.000
21	B	13	SER	0	-0.013	-0.124	20.491	0.021	0.021	0.000	0.000	0.000	0.000
22	B	13	SER	0	-0.038	0.080	22.562	0.007	0.007	0.000	0.000	0.000	0.000
23	B	14	ARG	0	0.078	-0.133	22.954	0.022	0.022	0.000	0.000	0.000	0.000
24	B	14	ARG	1	0.794	1.060	24.475	0.193	0.193	0.000	0.000	0.000	0.000
25	B	15	LEU	0	0.025	-0.105	23.213	0.019	0.019	0.000	0.000	0.000	0.000
26	B	15	LEU	0	-0.063	0.151	21.327	0.000	0.000	0.000	0.000	0.000	0.000
27	B	16	SER	0	0.024	-0.078	23.783	0.003	0.003	0.000	0.000	0.000	0.000
28	B	16	SER	0	0.018	0.091	25.794	0.002	0.002	0.000	0.000	0.000	0.000
29	B	17	ARG	0	0.118	-0.066	21.090	-0.020	-0.020	0.000	0.000	0.000	0.000
30	B	17	ARG	1	0.790	1.020	17.168	0.047	0.047	0.000	0.000	0.000	0.000
31	B	18	LYS	0	0.068	-0.081	21.299	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	18	LYS	1	0.895	1.073	25.406	0.040	0.040	0.000	0.000	0.000	0.000
33	B	19	TYR	0	0.059	-0.119	23.397	0.004	0.004	0.000	0.000	0.000	0.000
34	B	19	TYR	0	-0.146	0.059	24.118	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	20	GLY	0	0.042	-0.086	19.344	-0.020	-0.020	0.000	0.000	0.000	0.000
36	B	21	ARG	0	0.153	0.030	17.665	-0.037	-0.037	0.000	0.000	0.000	0.000
37	B	21	ARG	1	0.673	0.989	18.771	0.135	0.135	0.000	0.000	0.000	0.000
38	B	22	ILE	0	0.007	-0.168	14.598	0.052	0.052	0.000	0.000	0.000	0.000
39	B	22	ILE	0	-0.056	0.130	12.698	0.003	0.003	0.000	0.000	0.000	0.000
40	B	23	VAL	0	-0.004	-0.142	15.557	0.071	0.071	0.000	0.000	0.000	0.000
41	B	23	VAL	0	-0.033	0.156	13.892	0.000	0.000	0.000	0.000	0.000	0.000
42	B	24	PRO	0	-0.040	-0.130	16.245	0.015	0.015	0.000	0.000	0.000	0.000
43	B	25	ARG	0	0.140	0.034	19.314	-0.026	-0.026	0.000	0.000	0.000	0.000
44	B	25	ARG	1	0.924	1.079	23.705	0.042	0.042	0.000	0.000	0.000	0.000
45	B	26	SER	0	0.076	-0.061	22.424	-0.016	-0.016	0.000	0.000	0.000	0.000
46	B	26	SER	0	-0.044	0.071	22.793	0.002	0.002	0.000	0.000	0.000	0.000
47	B	27	ILE	0	0.093	-0.080	18.583	0.002	0.002	0.000	0.000	0.000	0.000
48	B	27	ILE	0	-0.116	0.074	16.629	0.001	0.001	0.000	0.000	0.000	0.000
49	B	28	ALA	0	0.120	-0.089	18.733	-0.038	-0.038	0.000	0.000	0.000	0.000
50	B	28	ALA	0	-0.110	0.101	19.276	0.005	0.005	0.000	0.000	0.000	0.000
51	B	29	VAL	0	0.025	-0.116	19.719	0.033	0.033	0.000	0.000	0.000	0.000
52	B	29	VAL	0	-0.057	0.117	19.171	0.000	0.000	0.000	0.000	0.000	0.000
53	B	30	GLU	0	0.112	-0.134	21.614	-0.017	-0.017	0.000	0.000	0.000	0.000
54	B	30	GLU	-1	-0.968	-0.799	25.831	-0.155	-0.155	0.000	0.000	0.000	0.000
55	B	31	SER	0	-0.072	-0.102	23.524	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	31	SER	0	0.017	0.089	25.166	0.004	0.004	0.000	0.000	0.000	0.000
57	B	32	PRO	0	0.020	-0.082	18.594	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	33	ARG	0	0.127	0.011	20.575	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	33	ARG	1	0.823	1.048	22.110	0.305	0.305	0.000	0.000	0.000	0.000
60	B	34	VAL	0	0.076	-0.128	18.015	-0.034	-0.034	0.000	0.000	0.000	0.000
61	B	34	VAL	0	0.022	0.167	17.496	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	35	GLU	0	0.048	-0.072	17.814	-0.075	-0.075	0.000	0.000	0.000	0.000
63	B	35	GLU	-1	-0.839	-0.832	21.818	-0.358	-0.358	0.000	0.000	0.000	0.000
64	B	36	GLU	0	0.100	-0.092	19.368	-0.024	-0.024	0.000	0.000	0.000	0.000
65	B	36	GLU	-1	-0.858	-0.757	19.767	-0.311	-0.311	0.000	0.000	0.000	0.000
66	B	37	ILE	0	0.101	-0.071	15.410	0.002	0.002	0.000	0.000	0.000	0.000
67	B	37	ILE	0	-0.100	0.077	13.400	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	38	VAL	0	0.028	-0.111	14.320	-0.132	-0.132	0.000	0.000	0.000	0.000
69	B	38	VAL	0	-0.050	0.116	15.647	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	39	ARG	0	0.150	-0.064	15.268	-0.080	-0.080	0.000	0.000	0.000	0.000
71	B	39	ARG	1	0.790	1.035	19.071	0.378	0.378	0.000	0.000	0.000	0.000
72	B	40	ALA	0	0.089	-0.078	15.546	0.015	0.015	0.000	0.000	0.000	0.000
73	B	40	ALA	0	-0.079	0.084	14.950	0.004	0.004	0.000	0.000	0.000	0.000
74	B	41	ALA	0	0.047	-0.115	11.672	0.045	0.045	0.000	0.000	0.000	0.000
75	B	41	ALA	0	-0.061	0.093	10.930	-0.049	-0.049	0.000	0.000	0.000	0.000
76	B	42	GLU	0	0.061	-0.134	11.879	-0.141	-0.141	0.000	0.000	0.000	0.000
77	B	42	GLU	-1	-0.976	-0.827	14.731	-0.622	-0.622	0.000	0.000	0.000	0.000
78	B	43	GLU	0	0.078	-0.139	14.237	0.015	0.015	0.000	0.000	0.000	0.000
79	B	43	GLU	-1	-0.943	-0.813	16.290	-0.376	-0.376	0.000	0.000	0.000	0.000
80	B	44	LEU	0	-0.044	-0.138	11.852	0.121	0.121	0.000	0.000	0.000	0.000
81	B	44	LEU	0	-0.098	0.083	11.048	0.006	0.006	0.000	0.000	0.000	0.000
82	B	45	LYS	0	-0.028	-0.123	10.884	-0.073	-0.073	0.000	0.000	0.000	0.000
83	B	45	LYS	1	0.857	1.069	11.307	0.557	0.557	0.000	0.000	0.000	0.000
84	B	46	PHE	0	0.070	-0.099	7.877	-0.089	-0.089	0.000	0.000	0.000	0.000
85	B	46	PHE	0	-0.075	0.076	7.713	-0.105	-0.105	0.000	0.000	0.000	0.000
86	B	47	LYS	0	0.155	-0.065	7.636	0.361	0.361	0.000	0.000	0.000	0.000
87	B	47	LYS	1	0.831	1.070	8.193	1.180	1.180	0.000	0.000	0.000	0.000
88	B	48	VAL	0	0.057	-0.154	8.957	-0.516	-0.516	0.000	0.000	0.000	0.000
89	B	48	VAL	0	-0.033	0.152	12.110	0.007	0.007	0.000	0.000	0.000	0.000
90	B	49	ILE	0	0.027	-0.110	10.672	0.183	0.183	0.000	0.000	0.000	0.000
91	B	49	ILE	0	-0.133	0.053	8.118	0.039	0.039	0.000	0.000	0.000	0.000
92	B	50	ARG	0	0.139	-0.084	11.676	0.168	0.168	0.000	0.000	0.000	0.000
93	B	50	ARG	1	0.762	1.022	13.639	0.504	0.504	0.000	0.000	0.000	0.000
94	B	51	VAL	0	0.007	-0.135	13.933	-0.142	-0.142	0.000	0.000	0.000	0.000
95	B	51	VAL	0	-0.034	0.132	15.304	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	52	GLU	0	0.085	-0.113	16.596	0.042	0.042	0.000	0.000	0.000	0.000
97	B	52	GLU	-1	-0.927	-0.789	17.802	-0.427	-0.427	0.000	0.000	0.000	0.000
98	B	53	GLU	0	0.115	-0.126	19.167	-0.028	-0.028	0.000	0.000	0.000	0.000
99	B	53	GLU	-1	-1.060	-0.862	21.103	-0.355	-0.355	0.000	0.000	0.000	0.000
100	B	54	ASP	0	0.054	-0.149	21.919	0.008	0.008	0.000	0.000	0.000	0.000
101	B	54	ASP	-1	-0.964	-0.811	24.333	-0.238	-0.238	0.000	0.000	0.000	0.000
102	B	55	LYS	0	0.050	-0.083	25.058	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	55	LYS	1	0.797	1.022	26.131	0.270	0.270	0.000	0.000	0.000	0.000
104	B	56	LEU	0	0.153	-0.113	28.012	0.004	0.004	0.000	0.000	0.000	0.000
105	B	56	LEU	0	-0.044	0.144	29.505	0.002	0.002	0.000	0.000	0.000	0.000
106	B	57	ASN	0	0.143	-0.066	30.907	0.001	0.001	0.000	0.000	0.000	0.000
107	B	57	ASN	0	-0.134	0.063	35.470	0.000	0.000	0.000	0.000	0.000	0.000
108	B	58	PRO	0	-0.164	-0.139	32.010	0.006	0.006	0.000	0.000	0.000	0.000
109	B	59	ARG	0	0.311	0.091	33.247	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	59	ARG	1	0.638	0.937	30.902	0.134	0.134	0.000	0.000	0.000	0.000
111	B	60	LEU	0	0.063	-0.090	35.567	0.004	0.004	0.000	0.000	0.000	0.000
112	B	60	LEU	0	-0.050	0.104	38.811	0.000	0.000	0.000	0.000	0.000	0.000
113	B	61	SER	0	0.036	-0.070	38.366	0.007	0.007	0.000	0.000	0.000	0.000
114	B	61	SER	0	-0.013	0.072	37.206	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	62	GLY	0	0.004	-0.095	38.152	0.004	0.004	0.000	0.000	0.000	0.000
116	B	63	ILE	0	0.038	0.018	36.889	0.003	0.003	0.000	0.000	0.000	0.000
117	B	63	ILE	0	-0.102	0.072	35.660	0.000	0.000	0.000	0.000	0.000	0.000
118	B	64	ASP	0	0.098	-0.096	32.576	0.004	0.004	0.000	0.000	0.000	0.000
119	B	64	ASP	-1	-0.935	-0.844	31.554	-0.133	-0.133	0.000	0.000	0.000	0.000
120	B	65	GLU	0	0.028	-0.120	31.789	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	65	GLU	-1	-0.905	-0.814	32.734	-0.108	-0.108	0.000	0.000	0.000	0.000
122	B	66	GLU	0	0.045	-0.131	28.390	-0.012	-0.012	0.000	0.000	0.000	0.000
123	B	66	GLU	-1	-0.909	-0.774	27.345	-0.133	-0.133	0.000	0.000	0.000	0.000
124	B	67	LEU	0	-0.021	-0.117	26.669	-0.019	-0.019	0.000	0.000	0.000	0.000
125	B	67	LEU	0	-0.030	0.124	25.794	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	68	ARG	0	0.174	-0.064	27.883	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	68	ARG	1	0.802	1.041	29.317	0.181	0.181	0.000	0.000	0.000	0.000
128	B	69	THR	0	0.002	-0.085	25.701	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	69	THR	0	-0.080	0.036	23.579	0.007	0.007	0.000	0.000	0.000	0.000
130	B	70	PHE	0	0.085	-0.094	22.365	0.003	0.003	0.000	0.000	0.000	0.000
131	B	70	PHE	0	-0.030	0.135	19.105	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	71	GLY	0	0.003	-0.115	19.531	0.001	0.001	0.000	0.000	0.000	0.000
133	B	72	MET	0	0.051	-0.035	15.535	0.012	0.012	0.000	0.000	0.000	0.000
134	B	72	MET	0	-0.086	0.122	14.832	0.008	0.008	0.000	0.000	0.000	0.000
135	B	73	ILE	0	0.115	-0.096	13.079	0.068	0.068	0.000	0.000	0.000	0.000
136	B	73	ILE	0	-0.080	0.116	11.531	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	74	VAL	0	0.073	-0.094	10.039	-0.123	-0.123	0.000	0.000	0.000	0.000
138	B	74	VAL	0	-0.084	0.096	8.874	0.009	0.009	0.000	0.000	0.000	0.000
139	B	75	LEU	0	0.034	-0.133	7.762	0.364	0.364	0.000	0.000	0.000	0.000
140	B	75	LEU	0	-0.025	0.131	7.149	0.000	0.000	0.000	0.000	0.000	0.000
141	B	76	GLU	0	0.095	-0.122	4.456	-1.028	-0.985	-0.001	-0.072	0.030	0.000
142	B	76	GLU	-1	-0.948	-0.794	4.341	-2.235	-1.972	0.000	-0.032	-0.231	0.000
143	B	77	SER	0	0.012	-0.090	2.993	1.408	2.274	0.030	-0.407	-0.490	0.001
144	B	77	SER	0	-0.040	0.069	3.709	0.408	0.551	0.003	-0.048	-0.098	0.000
145	B	78	PRO	0	0.039	-0.066	1.768	-5.052	-12.238	13.950	-4.543	-2.221	-0.036
146	B	79	TYR	0	0.077	0.012	4.075	2.007	2.229	0.001	-0.036	-0.188	0.000
147	B	79	TYR	0	-0.098	0.077	6.150	0.075	0.075	0.000	0.000	0.000	0.000
148	B	80	GLY	0	0.085	-0.061	3.114	-1.604	-1.033	0.091	-0.308	-0.354	-0.003
149	B	81	LYS	0	0.144	0.002	4.836	-1.075	-1.056	-0.002	-0.001	-0.015	0.000
150	B	81	LYS	1	0.757	1.032	5.807	0.865	0.865	0.000	0.000	0.000	0.000
151	B	82	SER	0	0.077	-0.058	6.116	-0.141	-0.141	0.000	0.000	0.000	0.000
152	B	82	SER	0	-0.047	0.057	9.879	0.006	0.006	0.000	0.000	0.000	0.000
153	B	83	LYS	0	0.055	-0.097	8.475	-0.084	-0.084	0.000	0.000	0.000	0.000
154	B	83	LYS	1	0.930	1.082	8.112	-0.368	-0.368	0.000	0.000	0.000	0.000
155	B	84	SER	0	0.034	-0.083	6.772	0.212	0.212	0.000	0.000	0.000	0.000
156	B	84	SER	0	-0.006	0.086	5.328	-0.398	-0.398	0.000	0.000	0.000	0.000
157	B	85	LEU	0	0.089	-0.104	8.052	-0.047	-0.047	0.000	0.000	0.000	0.000
158	B	85	LEU	0	-0.079	0.103	9.401	0.027	0.027	0.000	0.000	0.000	0.000
159	B	86	LYS	0	0.113	-0.054	10.827	0.023	0.023	0.000	0.000	0.000	0.000
160	B	86	LYS	1	0.824	1.030	12.689	0.022	0.022	0.000	0.000	0.000	0.000
161	B	87	LEU	0	0.066	-0.114	11.682	0.081	0.081	0.000	0.000	0.000	0.000
162	B	87	LEU	0	-0.071	0.117	9.655	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	88	ILE	0	0.100	-0.064	11.935	0.063	0.063	0.000	0.000	0.000	0.000
164	B	88	ILE	0	-0.065	0.091	9.718	-0.014	-0.014	0.000	0.000	0.000	0.000
165	B	89	ALA	0	0.121	-0.092	13.388	0.027	0.027	0.000	0.000	0.000	0.000
166	B	89	ALA	0	-0.092	0.099	15.904	0.010	0.010	0.000	0.000	0.000	0.000
167	B	90	GLN	0	-0.008	-0.122	16.041	0.033	0.033	0.000	0.000	0.000	0.000
168	B	90	GLN	0	-0.078	0.079	16.155	-0.014	-0.014	0.000	0.000	0.000	0.000
169	B	91	LYS	0	0.120	-0.104	16.326	0.063	0.063	0.000	0.000	0.000	0.000
170	B	91	LYS	1	0.779	1.079	15.875	0.350	0.350	0.000	0.000	0.000	0.000
171	B	92	ILE	0	0.135	-0.082	17.609	0.028	0.028	0.000	0.000	0.000	0.000
172	B	92	ILE	0	-0.088	0.096	16.785	0.002	0.002	0.000	0.000	0.000	0.000
173	B	93	ARG	0	0.113	-0.077	19.490	0.024	0.024	0.000	0.000	0.000	0.000
174	B	93	ARG	1	0.735	1.008	20.493	0.202	0.202	0.000	0.000	0.000	0.000
175	B	94	GLU	0	0.035	-0.141	21.081	0.031	0.031	0.000	0.000	0.000	0.000
176	B	94	GLU	-1	-0.907	-0.802	20.640	-0.268	-0.268	0.000	0.000	0.000	0.000
177	B	95	PHE	0	0.016	-0.136	21.612	0.028	0.028	0.000	0.000	0.000	0.000
178	B	95	PHE	0	-0.079	0.086	18.294	0.009	0.009	0.000	0.000	0.000	0.000
179	B	96	ARG	0	0.099	-0.072	23.143	0.015	0.015	0.000	0.000	0.000	0.000
180	B	96	ARG	1	0.641	0.915	22.951	0.268	0.268	0.000	0.000	0.000	0.000
181	B	97	ARG	0	0.102	-0.072	25.596	0.013	0.013	0.000	0.000	0.000	0.000
182	B	97	ARG	1	0.857	1.052	25.667	0.144	0.144	0.000	0.000	0.000	0.000
183	B	98	ARG	0	0.128	-0.062	26.408	0.019	0.019	0.000	0.000	0.000	0.000
184	B	98	ARG	1	0.793	1.043	23.039	0.228	0.228	0.000	0.000	0.000	0.000
185	B	99	SER	0	0.001	-0.079	27.610	0.012	0.012	0.000	0.000	0.000	0.000
186	B	99	SER	0	-0.082	0.039	27.002	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	100	ALA	0	0.104	-0.082	29.411	0.007	0.007	0.000	0.000	0.000	0.000
188	B	100	ALA	0	-0.093	0.102	30.779	0.000	0.000	0.000	0.000	0.000	0.000
189	B	101	GLY	0	-0.005	-0.092	31.126	0.009	0.009	0.000	0.000	0.000	0.000
190	B	102	THR	0	0.001	-0.015	32.607	0.009	0.009	0.000	0.000	0.000	0.000
191	B	102	THR	0	-0.027	0.083	34.319	0.003	0.003	0.000	0.000	0.000	0.000
192	B	103	LEU	0	0.109	-0.078	32.263	-0.011	-0.011	0.000	0.000	0.000	0.000
193	B	103	LEU	0	-0.128	0.086	32.258	0.001	0.001	0.000	0.000	0.000	0.000
194	B	104	VAL	0	0.038	-0.113	32.951	-0.006	-0.006	0.000	0.000	0.000	0.000
195	B	104	VAL	0	-0.069	0.104	35.959	0.001	0.001	0.000	0.000	0.000	0.000
196	B	105	PRO	0	0.000	-0.090	34.489	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)