FMO DATABASE

FMODB ID: K2ZR3

Calculation Name: 1L8R-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1L8R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UI36

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	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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-756272.274714
FMO2-HF: Nuclear repulsion	715999.628775
FMO2-HF: Total energy	-40272.645939
FMO2-MP2: Total energy	-40386.06866

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(A:182:GLY)

Summations of interaction energy for fragment #1(A:182: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.
-5.515	-1.414	0.265	-2.107	-2.26	-0.009

Interaction energy analysis for fragmet #1(A:182:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.033

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	A	183	SER	0	-0.058	0.058	4.892	0.475	0.715	-0.001	-0.092	-0.147	0.000
4	A	184	GLN	0	0.133	-0.081	3.858	-0.890	0.726	-0.008	-0.886	-0.722	0.005
5	A	184	GLN	0	-0.096	0.099	7.215	0.124	0.124	0.000	0.000	0.000	0.000
6	A	185	ASN	0	0.045	-0.078	6.508	0.428	0.428	0.000	0.000	0.000	0.000
7	A	185	ASN	0	-0.055	0.091	7.202	-0.359	-0.359	0.000	0.000	0.000	0.000
8	A	186	ASN	0	0.064	-0.093	5.020	0.545	0.592	-0.002	-0.003	-0.043	0.000
9	A	186	ASN	0	-0.082	0.070	4.086	-0.121	-0.066	-0.001	-0.014	-0.040	0.000
10	A	187	GLU	0	0.110	-0.099	5.590	0.729	0.729	0.000	0.000	0.000	0.000
11	A	187	GLU	-1	-0.998	-0.843	2.702	-8.346	-6.372	0.278	-1.101	-1.151	-0.014
12	A	188	CYS	0	0.060	-0.109	6.173	0.184	0.184	0.000	0.000	0.000	0.000
13	A	188	CYS	0	-0.136	0.082	9.768	0.095	0.095	0.000	0.000	0.000	0.000
14	A	189	LYS	0	0.045	-0.088	9.747	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	189	LYS	1	0.808	1.010	11.823	0.674	0.674	0.000	0.000	0.000	0.000
16	A	190	MET	0	0.094	-0.127	12.663	0.030	0.030	0.000	0.000	0.000	0.000
17	A	190	MET	0	-0.068	0.124	15.375	0.019	0.019	0.000	0.000	0.000	0.000
18	A	191	VAL	0	-0.025	-0.109	16.402	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	191	VAL	0	-0.046	0.106	16.540	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	192	ASP	0	0.122	-0.101	18.925	0.027	0.027	0.000	0.000	0.000	0.000
21	A	192	ASP	-1	-0.862	-0.776	23.446	-0.183	-0.183	0.000	0.000	0.000	0.000
22	A	193	LEU	0	0.081	-0.107	22.732	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	193	LEU	0	-0.104	0.110	23.008	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	194	ARG	0	0.025	-0.099	24.631	0.012	0.012	0.000	0.000	0.000	0.000
25	A	194	ARG	1	0.764	1.005	27.857	0.126	0.126	0.000	0.000	0.000	0.000
26	A	195	GLY	0	0.071	-0.084	27.255	0.016	0.016	0.000	0.000	0.000	0.000
27	A	196	ALA	0	0.089	0.016	26.203	0.005	0.005	0.000	0.000	0.000	0.000
28	A	196	ALA	0	-0.055	0.099	25.992	0.002	0.002	0.000	0.000	0.000	0.000
29	A	197	LYS	0	-0.007	-0.141	22.041	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	197	LYS	1	0.782	1.014	20.973	0.168	0.168	0.000	0.000	0.000	0.000
31	A	198	VAL	0	0.019	-0.108	20.003	0.032	0.032	0.000	0.000	0.000	0.000
32	A	198	VAL	0	-0.073	0.099	19.530	0.000	0.000	0.000	0.000	0.000	0.000
33	A	199	ALA	0	0.181	-0.065	15.883	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	199	ALA	0	-0.033	0.104	15.045	0.012	0.012	0.000	0.000	0.000	0.000
35	A	200	SER	0	-0.038	-0.121	14.501	0.051	0.051	0.000	0.000	0.000	0.000
36	A	200	SER	0	-0.078	0.043	15.172	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	201	PHE	0	0.062	-0.097	11.344	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	201	PHE	0	-0.062	0.103	8.858	0.093	0.093	0.000	0.000	0.000	0.000
39	A	202	THR	0	0.038	-0.074	10.820	0.152	0.152	0.000	0.000	0.000	0.000
40	A	202	THR	0	-0.024	0.083	11.459	0.029	0.029	0.000	0.000	0.000	0.000
41	A	203	VAL	0	0.046	-0.109	11.077	-0.277	-0.277	0.000	0.000	0.000	0.000
42	A	203	VAL	0	-0.052	0.096	11.507	0.009	0.009	0.000	0.000	0.000	0.000
43	A	204	GLU	0	0.053	-0.121	13.047	0.039	0.039	0.000	0.000	0.000	0.000
44	A	204	GLU	-1	-0.986	-0.823	14.650	-0.440	-0.440	0.000	0.000	0.000	0.000
45	A	205	GLY	0	0.017	-0.108	14.467	0.068	0.068	0.000	0.000	0.000	0.000
46	A	206	CYS	0	0.108	-0.007	16.263	0.018	0.018	0.000	0.000	0.000	0.000
47	A	206	CYS	0	-0.136	0.104	17.735	0.032	0.032	0.000	0.000	0.000	0.000
48	A	207	GLU	0	0.147	-0.105	15.632	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	207	GLU	-1	-0.865	-0.742	16.044	-0.458	-0.458	0.000	0.000	0.000	0.000
50	A	208	LEU	0	0.025	-0.128	15.692	0.074	0.074	0.000	0.000	0.000	0.000
51	A	208	LEU	0	-0.098	0.105	15.360	0.009	0.009	0.000	0.000	0.000	0.000
52	A	209	ILE	0	0.014	-0.074	16.103	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	209	ILE	0	-0.026	0.095	18.284	0.006	0.006	0.000	0.000	0.000	0.000
54	A	210	CYS	0	0.194	-0.088	17.766	0.010	0.010	0.000	0.000	0.000	0.000
55	A	210	CYS	0	-0.147	0.126	17.156	0.017	0.017	0.000	0.000	0.000	0.000
56	A	211	LEU	0	0.108	-0.085	18.466	0.016	0.016	0.000	0.000	0.000	0.000
57	A	211	LEU	0	-0.118	0.090	21.432	0.002	0.002	0.000	0.000	0.000	0.000
58	A	212	PRO	0	-0.011	-0.151	20.207	0.012	0.012	0.000	0.000	0.000	0.000
59	A	213	GLN	0	0.159	0.047	21.426	0.015	0.015	0.000	0.000	0.000	0.000
60	A	213	GLN	0	-0.009	0.119	19.809	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	214	ALA	0	0.145	-0.077	22.615	0.012	0.012	0.000	0.000	0.000	0.000
62	A	214	ALA	0	-0.083	0.092	22.885	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	215	PHE	0	0.072	-0.090	24.397	0.002	0.002	0.000	0.000	0.000	0.000
64	A	215	PHE	0	-0.139	0.064	26.050	0.000	0.000	0.000	0.000	0.000	0.000
65	A	216	ASP	0	0.100	-0.101	26.092	0.003	0.003	0.000	0.000	0.000	0.000
66	A	216	ASP	-1	-0.905	-0.803	25.696	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	217	LEU	0	0.051	-0.113	26.725	0.013	0.013	0.000	0.000	0.000	0.000
68	A	217	LEU	0	-0.082	0.094	24.184	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	218	PHE	0	-0.004	-0.091	28.167	0.005	0.005	0.000	0.000	0.000	0.000
70	A	218	PHE	0	-0.074	0.084	26.644	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	219	LEU	0	0.095	-0.083	30.147	0.002	0.002	0.000	0.000	0.000	0.000
72	A	219	LEU	0	-0.065	0.077	29.070	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	220	LYS	0	0.091	-0.094	31.073	0.003	0.003	0.000	0.000	0.000	0.000
74	A	220	LYS	1	0.736	0.998	28.928	0.027	0.027	0.000	0.000	0.000	0.000
75	A	221	HIS	0	0.032	-0.111	32.140	0.005	0.005	0.000	0.000	0.000	0.000
76	A	221	HIS	0	-0.002	0.103	35.520	0.000	0.000	0.000	0.000	0.000	0.000
77	A	222	LEU	0	0.026	-0.102	35.156	0.005	0.005	0.000	0.000	0.000	0.000
78	A	222	LEU	0	-0.053	0.105	34.781	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	223	VAL	0	0.023	-0.083	34.337	0.000	0.000	0.000	0.000	0.000	0.000
80	A	223	VAL	0	-0.099	0.085	32.232	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	224	GLY	0	0.068	-0.085	34.821	0.002	0.002	0.000	0.000	0.000	0.000
82	A	225	GLY	0	0.026	-0.006	32.036	0.007	0.007	0.000	0.000	0.000	0.000
83	A	226	LEU	0	0.144	0.013	27.736	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	226	LEU	0	-0.095	0.105	24.316	0.001	0.001	0.000	0.000	0.000	0.000
85	A	227	HIS	0	0.068	-0.100	28.720	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	227	HIS	0	-0.053	0.107	31.350	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	228	THR	0	0.000	-0.079	30.867	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	228	THR	0	0.049	0.095	33.489	0.002	0.002	0.000	0.000	0.000	0.000
89	A	229	VAL	0	0.108	-0.066	28.939	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	229	VAL	0	-0.087	0.100	27.064	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	230	TYR	0	0.076	-0.082	27.866	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	230	TYR	0	-0.044	0.056	23.508	0.003	0.003	0.000	0.000	0.000	0.000
93	A	231	THR	0	0.017	-0.082	28.685	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	231	THR	0	-0.075	0.064	32.841	0.002	0.002	0.000	0.000	0.000	0.000
95	A	232	LYS	0	0.095	-0.078	32.209	0.000	0.000	0.000	0.000	0.000	0.000
96	A	232	LYS	1	0.741	0.967	31.832	0.076	0.076	0.000	0.000	0.000	0.000
97	A	233	LEU	0	0.063	-0.085	27.941	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	233	LEU	0	-0.140	0.063	25.077	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	234	LYS	0	0.159	-0.043	29.278	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	234	LYS	1	0.850	1.030	29.330	0.070	0.070	0.000	0.000	0.000	0.000
101	A	235	ARG	0	0.102	-0.050	30.767	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	235	ARG	1	0.724	0.961	34.816	0.085	0.085	0.000	0.000	0.000	0.000
103	A	236	LEU	0	0.000	-0.114	31.657	0.006	0.006	0.000	0.000	0.000	0.000
104	A	236	LEU	0	-0.093	0.058	30.798	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	237	GLU	0	0.112	-0.081	30.296	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	237	GLU	-1	-0.986	-0.841	30.342	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	238	ILE	0	0.088	-0.095	26.596	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	238	ILE	0	-0.141	0.071	25.066	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	239	THR	0	0.021	-0.129	24.682	0.013	0.013	0.000	0.000	0.000	0.000
110	A	239	THR	0	-0.013	0.115	22.856	0.006	0.006	0.000	0.000	0.000	0.000
111	A	240	PRO	0	-0.093	-0.150	21.149	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	241	VAL	0	0.116	0.023	16.765	0.032	0.032	0.000	0.000	0.000	0.000
113	A	241	VAL	0	-0.045	0.129	14.662	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	242	VAL	0	0.068	-0.134	17.170	0.003	0.003	0.000	0.000	0.000	0.000
115	A	242	VAL	0	-0.113	0.101	16.732	0.007	0.007	0.000	0.000	0.000	0.000
116	A	243	CYS	0	0.106	-0.098	13.530	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	243	CYS	0	-0.136	0.103	13.663	0.011	0.011	0.000	0.000	0.000	0.000
118	A	244	ASN	0	0.085	-0.036	11.023	0.057	0.057	0.000	0.000	0.000	0.000
119	A	244	ASN	0	-0.084	0.050	8.425	0.175	0.175	0.000	0.000	0.000	0.000
120	A	245	VAL	0	0.127	-0.109	11.886	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	245	VAL	0	-0.052	0.105	11.601	0.008	0.008	0.000	0.000	0.000	0.000
122	A	246	GLU	0	0.078	-0.123	7.481	0.010	0.010	0.000	0.000	0.000	0.000
123	A	246	GLU	-1	-0.926	-0.779	4.705	1.914	2.083	-0.001	-0.011	-0.157	0.000
124	A	247	GLN	0	0.141	-0.089	8.950	0.026	0.026	0.000	0.000	0.000	0.000
125	A	247	GLN	0	-0.109	0.083	8.809	0.125	0.125	0.000	0.000	0.000	0.000
126	A	248	VAL	0	0.062	-0.098	10.298	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	248	VAL	0	-0.136	0.086	13.896	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	249	ARG	0	0.090	-0.069	12.243	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	249	ARG	1	0.875	1.052	10.629	-0.816	-0.816	0.000	0.000	0.000	0.000
130	A	250	ILE	0	0.067	-0.097	10.485	0.056	0.056	0.000	0.000	0.000	0.000
131	A	250	ILE	0	-0.048	0.120	7.046	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	251	LEU	0	0.107	-0.080	11.717	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	251	LEU	0	-0.095	0.067	13.514	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	252	ARG	0	0.086	-0.094	14.850	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	252	ARG	1	0.742	0.993	16.274	-0.200	-0.200	0.000	0.000	0.000	0.000
136	A	253	GLY	0	-0.043	-0.103	14.972	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	254	LEU	0	0.020	-0.010	15.511	0.013	0.013	0.000	0.000	0.000	0.000
138	A	254	LEU	0	-0.051	0.102	12.954	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	255	GLY	0	-0.014	-0.104	16.773	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	256	ALA	0	0.068	0.002	18.265	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	256	ALA	0	-0.063	0.092	17.420	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	257	ILE	0	-0.008	-0.112	19.200	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	257	ILE	0	-0.096	0.070	16.979	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	258	GLN	0	0.143	-0.075	20.368	0.019	0.019	0.000	0.000	0.000	0.000
145	A	258	GLN	0	-0.046	0.110	24.352	0.012	0.012	0.000	0.000	0.000	0.000
146	A	259	PRO	0	0.059	-0.088	21.224	0.007	0.007	0.000	0.000	0.000	0.000
147	A	260	GLY	0	0.035	0.016	21.491	0.021	0.021	0.000	0.000	0.000	0.000
148	A	261	VAL	0	0.023	-0.044	21.499	0.007	0.007	0.000	0.000	0.000	0.000
149	A	261	VAL	0	-0.075	0.139	20.170	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	262	ASN	0	0.085	-0.059	18.563	0.011	0.011	0.000	0.000	0.000	0.000
151	A	262	ASN	0	-0.074	0.079	19.089	0.030	0.030	0.000	0.000	0.000	0.000
152	A	263	ARG	0	0.108	-0.091	18.330	0.017	0.017	0.000	0.000	0.000	0.000
153	A	263	ARG	1	0.896	1.055	19.826	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	264	CYS	0	0.086	-0.080	17.659	0.008	0.008	0.000	0.000	0.000	0.000
155	A	264	CYS	0	-0.119	0.117	16.604	0.001	0.001	0.000	0.000	0.000	0.000
156	A	265	LYS	0	0.079	-0.108	17.917	0.002	0.002	0.000	0.000	0.000	0.000
157	A	265	LYS	1	0.843	1.041	20.105	0.094	0.094	0.000	0.000	0.000	0.000
158	A	266	LEU	0	0.047	-0.101	16.620	0.030	0.030	0.000	0.000	0.000	0.000
159	A	266	LEU	0	-0.011	0.111	13.324	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	267	ILE	0	0.043	-0.073	18.067	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	267	ILE	0	-0.044	0.102	21.932	0.005	0.005	0.000	0.000	0.000	0.000
162	A	268	SER	0	0.117	-0.068	19.972	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	268	SER	0	-0.027	0.061	21.238	0.005	0.005	0.000	0.000	0.000	0.000
164	A	269	ARG	0	0.098	-0.091	21.243	0.030	0.030	0.000	0.000	0.000	0.000
165	A	269	ARG	1	0.762	0.996	20.334	0.326	0.326	0.000	0.000	0.000	0.000
166	A	270	LYS	0	0.125	-0.082	23.410	0.025	0.025	0.000	0.000	0.000	0.000
167	A	270	LYS	1	0.830	1.046	25.413	0.208	0.208	0.000	0.000	0.000	0.000
168	A	271	ASP	0	0.031	-0.109	24.708	0.023	0.023	0.000	0.000	0.000	0.000
169	A	271	ASP	-1	-0.831	-0.751	23.565	-0.247	-0.247	0.000	0.000	0.000	0.000
170	A	272	PHE	0	0.120	-0.065	24.941	0.021	0.021	0.000	0.000	0.000	0.000
171	A	272	PHE	0	-0.086	0.095	24.354	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	273	GLU	0	0.055	-0.113	26.274	0.017	0.017	0.000	0.000	0.000	0.000
173	A	273	GLU	-1	-0.871	-0.801	27.698	-0.160	-0.160	0.000	0.000	0.000	0.000
174	A	274	THR	0	-0.021	-0.085	28.886	0.014	0.014	0.000	0.000	0.000	0.000
175	A	274	THR	0	-0.037	0.039	29.142	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	275	LEU	0	0.148	-0.068	29.134	0.012	0.012	0.000	0.000	0.000	0.000
177	A	275	LEU	0	-0.145	0.086	27.448	0.000	0.000	0.000	0.000	0.000	0.000
178	A	276	TYR	0	0.108	-0.081	30.239	0.013	0.013	0.000	0.000	0.000	0.000
179	A	276	TYR	0	-0.069	0.096	30.330	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	277	ASN	0	0.094	-0.050	31.897	0.010	0.010	0.000	0.000	0.000	0.000
181	A	277	ASN	0	-0.091	0.075	33.702	0.004	0.004	0.000	0.000	0.000	0.000
182	A	278	ASP	0	0.118	-0.060	33.850	0.008	0.008	0.000	0.000	0.000	0.000
183	A	278	ASP	-1	-0.816	-0.756	33.589	-0.087	-0.087	0.000	0.000	0.000	0.000
184	A	279	CYS	0	0.008	-0.141	34.214	0.008	0.008	0.000	0.000	0.000	0.000
185	A	279	CYS	0	-0.173	0.064	32.611	0.001	0.001	0.000	0.000	0.000	0.000
186	A	280	THR	0	-0.033	-0.082	35.462	0.007	0.007	0.000	0.000	0.000	0.000
187	A	280	THR	0	-0.052	0.045	35.493	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	281	ASN	0	0.117	-0.039	37.957	0.006	0.006	0.000	0.000	0.000	0.000
189	A	281	ASN	0	-0.144	0.047	38.839	0.002	0.002	0.000	0.000	0.000	0.000
190	A	282	ALA	0	-0.057	-0.136	39.062	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	282	ALA	0	0.054	0.051	38.474	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:182:GLY)