FMO DATABASE

FMODB ID: 4LKNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-754225.827607
FMO2-HF: Nuclear repulsion	713954.73905
FMO2-HF: Total energy	-40271.088557
FMO2-MP2: Total energy	-40384.555635

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.
-3.123	-0.916	-0.015	-1.05	-1.142	0.005

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 : 0.055 / q_NPA : 0.016

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	-0.062	0.044	4.658	0.489	0.763	-0.001	-0.108	-0.165	0.000
4	A	184	GLN	0	0.169	-0.074	3.797	-1.477	0.074	-0.009	-0.881	-0.661	0.005
5	A	184	GLN	0	-0.061	0.112	6.729	-0.380	-0.380	0.000	0.000	0.000	0.000
6	A	185	ASN	0	0.028	-0.081	6.525	0.440	0.440	0.000	0.000	0.000	0.000
7	A	185	ASN	0	-0.052	0.093	6.897	-0.425	-0.425	0.000	0.000	0.000	0.000
8	A	186	ASN	0	0.009	-0.115	5.307	0.739	0.779	-0.002	-0.002	-0.036	0.000
9	A	186	ASN	0	-0.040	0.124	4.042	0.424	0.509	-0.001	-0.014	-0.070	0.000
10	A	187	GLU	0	0.151	-0.098	6.419	0.330	0.330	0.000	0.000	0.000	0.000
11	A	187	GLU	-1	-1.027	-0.832	4.125	-4.334	-4.155	-0.001	-0.042	-0.136	0.000
12	A	188	CYS	0	0.091	-0.114	7.290	0.261	0.261	0.000	0.000	0.000	0.000
13	A	188	CYS	0	-0.146	0.082	10.766	0.096	0.096	0.000	0.000	0.000	0.000
14	A	189	LYS	0	0.040	-0.096	10.769	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	189	LYS	1	0.878	1.069	12.625	0.817	0.817	0.000	0.000	0.000	0.000
16	A	190	MET	0	0.076	-0.111	13.680	0.010	0.010	0.000	0.000	0.000	0.000
17	A	190	MET	0	-0.091	0.109	15.209	0.028	0.028	0.000	0.000	0.000	0.000
18	A	191	VAL	0	-0.003	-0.128	17.396	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	191	VAL	0	-0.048	0.118	17.312	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	192	ASP	0	0.119	-0.117	19.834	0.017	0.017	0.000	0.000	0.000	0.000
21	A	192	ASP	-1	-0.959	-0.835	24.261	-0.251	-0.251	0.000	0.000	0.000	0.000
22	A	193	LEU	0	0.103	-0.109	23.606	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	193	LEU	0	-0.129	0.111	23.808	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	194	ARG	0	0.013	-0.105	25.503	0.009	0.009	0.000	0.000	0.000	0.000
25	A	194	ARG	1	0.840	1.050	28.654	0.175	0.175	0.000	0.000	0.000	0.000
26	A	195	GLY	0	0.057	-0.077	28.279	0.016	0.016	0.000	0.000	0.000	0.000
27	A	196	ALA	0	0.084	0.011	26.639	0.009	0.009	0.000	0.000	0.000	0.000
28	A	196	ALA	0	-0.058	0.110	26.520	0.002	0.002	0.000	0.000	0.000	0.000
29	A	197	LYS	0	0.044	-0.121	22.634	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	197	LYS	1	0.871	1.078	21.054	0.292	0.292	0.000	0.000	0.000	0.000
31	A	198	VAL	0	-0.001	-0.124	20.788	0.028	0.028	0.000	0.000	0.000	0.000
32	A	198	VAL	0	-0.063	0.109	20.283	0.002	0.002	0.000	0.000	0.000	0.000
33	A	199	ALA	0	0.176	-0.087	16.711	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	199	ALA	0	-0.032	0.111	15.649	0.005	0.005	0.000	0.000	0.000	0.000
35	A	200	SER	0	-0.062	-0.134	15.256	0.068	0.068	0.000	0.000	0.000	0.000
36	A	200	SER	0	-0.061	0.049	16.011	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	201	PHE	0	0.086	-0.094	11.957	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	201	PHE	0	-0.069	0.109	9.342	0.122	0.122	0.000	0.000	0.000	0.000
39	A	202	THR	0	0.063	-0.075	11.564	0.172	0.172	0.000	0.000	0.000	0.000
40	A	202	THR	0	-0.028	0.093	12.243	0.014	0.014	0.000	0.000	0.000	0.000
41	A	203	VAL	0	0.011	-0.129	11.353	-0.292	-0.292	0.000	0.000	0.000	0.000
42	A	203	VAL	0	-0.053	0.106	11.623	0.006	0.006	0.000	0.000	0.000	0.000
43	A	204	GLU	0	0.007	-0.150	13.018	0.044	0.044	0.000	0.000	0.000	0.000
44	A	204	GLU	-1	-0.970	-0.822	15.161	-0.433	-0.433	0.000	0.000	0.000	0.000
45	A	205	GLY	0	0.016	-0.087	14.243	0.076	0.076	0.000	0.000	0.000	0.000
46	A	206	CYS	0	0.105	-0.006	16.074	0.040	0.040	0.000	0.000	0.000	0.000
47	A	206	CYS	0	-0.110	0.106	17.990	0.023	0.023	0.000	0.000	0.000	0.000
48	A	207	GLU	0	0.141	-0.114	16.041	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	207	GLU	-1	-0.999	-0.840	16.575	-0.586	-0.586	0.000	0.000	0.000	0.000
50	A	208	LEU	0	0.027	-0.158	16.037	0.089	0.089	0.000	0.000	0.000	0.000
51	A	208	LEU	0	-0.103	0.127	15.596	0.012	0.012	0.000	0.000	0.000	0.000
52	A	209	ILE	0	0.034	-0.068	16.662	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	209	ILE	0	-0.029	0.112	19.276	0.005	0.005	0.000	0.000	0.000	0.000
54	A	210	CYS	0	0.171	-0.117	18.577	0.018	0.018	0.000	0.000	0.000	0.000
55	A	210	CYS	0	-0.163	0.142	17.822	0.016	0.016	0.000	0.000	0.000	0.000
56	A	211	LEU	0	0.101	-0.096	19.152	0.018	0.018	0.000	0.000	0.000	0.000
57	A	211	LEU	0	-0.118	0.082	22.043	0.003	0.003	0.000	0.000	0.000	0.000
58	A	212	PRO	0	-0.016	-0.135	20.873	0.017	0.017	0.000	0.000	0.000	0.000
59	A	213	GLN	0	0.211	0.063	22.144	0.024	0.024	0.000	0.000	0.000	0.000
60	A	213	GLN	0	-0.023	0.119	20.320	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	214	ALA	0	0.108	-0.093	23.349	0.016	0.016	0.000	0.000	0.000	0.000
62	A	214	ALA	0	-0.055	0.102	23.834	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	215	PHE	0	0.057	-0.096	25.183	0.009	0.009	0.000	0.000	0.000	0.000
64	A	215	PHE	0	-0.126	0.062	26.653	0.002	0.002	0.000	0.000	0.000	0.000
65	A	216	ASP	0	0.077	-0.147	26.851	0.011	0.011	0.000	0.000	0.000	0.000
66	A	216	ASP	-1	-0.943	-0.812	26.184	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	217	LEU	0	0.018	-0.115	27.564	0.017	0.017	0.000	0.000	0.000	0.000
68	A	217	LEU	0	-0.076	0.104	25.035	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	218	PHE	0	0.004	-0.094	29.032	0.009	0.009	0.000	0.000	0.000	0.000
70	A	218	PHE	0	-0.088	0.087	26.886	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	219	LEU	0	0.122	-0.085	30.769	0.006	0.006	0.000	0.000	0.000	0.000
72	A	219	LEU	0	-0.078	0.081	29.913	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	220	LYS	0	0.101	-0.088	32.083	0.006	0.006	0.000	0.000	0.000	0.000
74	A	220	LYS	1	0.803	1.029	29.477	0.105	0.105	0.000	0.000	0.000	0.000
75	A	221	HIS	0	0.031	-0.087	33.040	0.006	0.006	0.000	0.000	0.000	0.000
76	A	221	HIS	0	-0.003	0.093	36.649	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	222	LEU	0	0.039	-0.131	36.219	0.007	0.007	0.000	0.000	0.000	0.000
78	A	222	LEU	0	-0.066	0.114	35.259	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	223	VAL	0	0.044	-0.089	35.148	0.002	0.002	0.000	0.000	0.000	0.000
80	A	223	VAL	0	-0.107	0.088	33.016	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	224	GLY	0	0.041	-0.054	34.882	0.005	0.005	0.000	0.000	0.000	0.000
82	A	225	GLY	0	0.018	-0.001	32.978	0.005	0.005	0.000	0.000	0.000	0.000
83	A	226	LEU	0	0.140	-0.023	28.532	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	226	LEU	0	-0.087	0.124	25.102	0.000	0.000	0.000	0.000	0.000	0.000
85	A	227	HIS	0	0.067	-0.101	29.534	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	227	HIS	0	-0.059	0.107	32.212	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	228	THR	0	0.042	-0.081	31.551	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	228	THR	0	0.030	0.097	34.106	0.002	0.002	0.000	0.000	0.000	0.000
89	A	229	VAL	0	0.084	-0.080	29.510	0.002	0.002	0.000	0.000	0.000	0.000
90	A	229	VAL	0	-0.046	0.108	27.778	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	230	TYR	0	0.069	-0.075	28.529	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	230	TYR	0	-0.056	0.070	23.822	0.004	0.004	0.000	0.000	0.000	0.000
93	A	231	THR	0	0.021	-0.087	29.344	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	231	THR	0	-0.056	0.064	33.510	0.004	0.004	0.000	0.000	0.000	0.000
95	A	232	LYS	0	0.057	-0.089	32.774	0.003	0.003	0.000	0.000	0.000	0.000
96	A	232	LYS	1	0.861	1.063	32.427	0.104	0.104	0.000	0.000	0.000	0.000
97	A	233	LEU	0	0.089	-0.093	28.514	0.000	0.000	0.000	0.000	0.000	0.000
98	A	233	LEU	0	-0.144	0.079	25.639	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	234	LYS	0	0.123	-0.047	29.862	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	234	LYS	1	0.822	1.016	29.855	0.097	0.097	0.000	0.000	0.000	0.000
101	A	235	ARG	0	0.189	-0.027	31.065	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	235	ARG	1	0.761	1.013	34.994	0.108	0.108	0.000	0.000	0.000	0.000
103	A	236	LEU	0	-0.042	-0.126	32.069	0.007	0.007	0.000	0.000	0.000	0.000
104	A	236	LEU	0	-0.095	0.067	31.213	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	237	GLU	0	0.112	-0.093	30.714	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	237	GLU	-1	-1.014	-0.840	30.988	-0.128	-0.128	0.000	0.000	0.000	0.000
107	A	238	ILE	0	0.087	-0.107	27.001	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	238	ILE	0	-0.116	0.090	25.387	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	239	THR	0	-0.020	-0.137	24.669	0.012	0.012	0.000	0.000	0.000	0.000
110	A	239	THR	0	-0.001	0.113	22.879	0.007	0.007	0.000	0.000	0.000	0.000
111	A	240	PRO	0	-0.089	-0.148	21.780	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	241	VAL	0	0.103	0.008	17.221	0.041	0.041	0.000	0.000	0.000	0.000
113	A	241	VAL	0	-0.035	0.131	15.117	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	242	VAL	0	0.054	-0.138	17.235	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	242	VAL	0	-0.103	0.104	16.528	0.009	0.009	0.000	0.000	0.000	0.000
116	A	243	CYS	0	0.069	-0.123	13.732	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	243	CYS	0	-0.127	0.105	13.972	0.009	0.009	0.000	0.000	0.000	0.000
118	A	244	ASN	0	0.094	-0.027	10.884	0.079	0.079	0.000	0.000	0.000	0.000
119	A	244	ASN	0	-0.063	0.059	8.402	0.104	0.104	0.000	0.000	0.000	0.000
120	A	245	VAL	0	0.105	-0.120	12.033	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	245	VAL	0	-0.054	0.111	11.536	0.012	0.012	0.000	0.000	0.000	0.000
122	A	246	GLU	0	0.095	-0.157	7.787	0.069	0.069	0.000	0.000	0.000	0.000
123	A	246	GLU	-1	-0.951	-0.794	5.061	-0.362	-0.284	-0.001	-0.003	-0.074	0.000
124	A	247	GLN	0	0.120	-0.092	9.295	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	247	GLN	0	-0.099	0.095	9.143	0.199	0.199	0.000	0.000	0.000	0.000
126	A	248	VAL	0	0.068	-0.103	10.864	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	248	VAL	0	-0.111	0.096	14.358	0.006	0.006	0.000	0.000	0.000	0.000
128	A	249	ARG	0	0.071	-0.079	12.779	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	249	ARG	1	0.878	1.054	11.779	-0.328	-0.328	0.000	0.000	0.000	0.000
130	A	250	ILE	0	0.065	-0.096	11.449	0.094	0.094	0.000	0.000	0.000	0.000
131	A	250	ILE	0	-0.024	0.127	8.055	0.001	0.001	0.000	0.000	0.000	0.000
132	A	251	LEU	0	0.123	-0.078	12.614	0.005	0.005	0.000	0.000	0.000	0.000
133	A	251	LEU	0	-0.099	0.076	14.040	0.004	0.004	0.000	0.000	0.000	0.000
134	A	252	ARG	0	0.060	-0.111	15.631	0.001	0.001	0.000	0.000	0.000	0.000
135	A	252	ARG	1	0.763	0.998	16.935	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	253	GLY	0	-0.073	-0.110	15.797	0.020	0.020	0.000	0.000	0.000	0.000
137	A	254	LEU	0	0.000	-0.041	16.304	0.028	0.028	0.000	0.000	0.000	0.000
138	A	254	LEU	0	-0.023	0.118	13.825	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	255	GLY	0	-0.009	-0.082	17.396	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	256	ALA	0	0.070	-0.004	18.949	0.017	0.017	0.000	0.000	0.000	0.000
141	A	256	ALA	0	-0.079	0.095	18.199	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	257	ILE	0	0.027	-0.102	19.890	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	257	ILE	0	-0.103	0.079	17.366	0.003	0.003	0.000	0.000	0.000	0.000
144	A	258	GLN	0	0.099	-0.104	21.197	0.005	0.005	0.000	0.000	0.000	0.000
145	A	258	GLN	0	-0.061	0.116	24.806	0.014	0.014	0.000	0.000	0.000	0.000
146	A	259	PRO	0	0.064	-0.087	21.674	0.000	0.000	0.000	0.000	0.000	0.000
147	A	260	GLY	0	0.019	0.011	22.056	0.015	0.015	0.000	0.000	0.000	0.000
148	A	261	VAL	0	0.021	-0.035	21.883	0.013	0.013	0.000	0.000	0.000	0.000
149	A	261	VAL	0	-0.071	0.141	20.379	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	262	ASN	0	0.086	-0.088	19.073	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	262	ASN	0	-0.072	0.092	19.872	0.012	0.012	0.000	0.000	0.000	0.000
152	A	263	ARG	0	0.118	-0.083	18.453	0.010	0.010	0.000	0.000	0.000	0.000
153	A	263	ARG	1	0.896	1.060	20.310	0.055	0.055	0.000	0.000	0.000	0.000
154	A	264	CYS	0	0.091	-0.126	18.074	0.016	0.016	0.000	0.000	0.000	0.000
155	A	264	CYS	0	-0.076	0.147	17.006	0.001	0.001	0.000	0.000	0.000	0.000
156	A	265	LYS	0	0.075	-0.074	17.797	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	265	LYS	1	0.851	1.056	20.319	0.159	0.159	0.000	0.000	0.000	0.000
158	A	266	LEU	0	0.050	-0.129	17.146	0.025	0.025	0.000	0.000	0.000	0.000
159	A	266	LEU	0	0.000	0.130	13.853	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	267	ILE	0	0.025	-0.083	18.593	0.003	0.003	0.000	0.000	0.000	0.000
161	A	267	ILE	0	-0.028	0.119	22.193	0.007	0.007	0.000	0.000	0.000	0.000
162	A	268	SER	0	0.174	-0.042	20.777	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	268	SER	0	-0.005	0.102	21.490	0.010	0.010	0.000	0.000	0.000	0.000
164	A	269	ARG	0	0.100	-0.097	21.741	0.030	0.030	0.000	0.000	0.000	0.000
165	A	269	ARG	1	0.837	1.053	21.929	0.394	0.394	0.000	0.000	0.000	0.000
166	A	270	LYS	0	0.124	-0.079	24.001	0.024	0.024	0.000	0.000	0.000	0.000
167	A	270	LYS	1	0.901	1.086	26.087	0.233	0.233	0.000	0.000	0.000	0.000
168	A	271	ASP	0	0.096	-0.113	25.230	0.025	0.025	0.000	0.000	0.000	0.000
169	A	271	ASP	-1	-0.959	-0.829	24.544	-0.267	-0.267	0.000	0.000	0.000	0.000
170	A	272	PHE	0	0.122	-0.098	25.513	0.024	0.024	0.000	0.000	0.000	0.000
171	A	272	PHE	0	-0.074	0.097	24.919	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	273	GLU	0	0.050	-0.094	26.779	0.018	0.018	0.000	0.000	0.000	0.000
173	A	273	GLU	-1	-0.939	-0.835	28.138	-0.212	-0.212	0.000	0.000	0.000	0.000
174	A	274	THR	0	0.003	-0.085	29.506	0.017	0.017	0.000	0.000	0.000	0.000
175	A	274	THR	0	-0.030	0.064	29.853	0.002	0.002	0.000	0.000	0.000	0.000
176	A	275	LEU	0	0.132	-0.084	29.597	0.016	0.016	0.000	0.000	0.000	0.000
177	A	275	LEU	0	-0.149	0.087	27.956	0.000	0.000	0.000	0.000	0.000	0.000
178	A	276	TYR	0	0.098	-0.091	30.641	0.015	0.015	0.000	0.000	0.000	0.000
179	A	276	TYR	0	-0.111	0.088	30.704	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	277	ASN	0	0.076	-0.084	32.267	0.011	0.011	0.000	0.000	0.000	0.000
181	A	277	ASN	0	-0.091	0.066	33.886	0.001	0.001	0.000	0.000	0.000	0.000
182	A	278	ASP	0	0.071	-0.077	34.318	0.009	0.009	0.000	0.000	0.000	0.000
183	A	278	ASP	-1	-0.902	-0.831	34.193	-0.118	-0.118	0.000	0.000	0.000	0.000
184	A	279	CYS	0	-0.024	-0.170	34.865	0.010	0.010	0.000	0.000	0.000	0.000
185	A	279	CYS	0	-0.167	0.063	33.248	0.001	0.001	0.000	0.000	0.000	0.000
186	A	280	THR	0	-0.007	-0.101	36.098	0.008	0.008	0.000	0.000	0.000	0.000
187	A	280	THR	0	-0.075	0.060	35.953	0.000	0.000	0.000	0.000	0.000	0.000
188	A	281	ASN	0	0.074	-0.024	38.299	0.007	0.007	0.000	0.000	0.000	0.000
189	A	281	ASN	0	-0.131	0.044	39.243	0.004	0.004	0.000	0.000	0.000	0.000
190	A	282	ALA	0	-0.025	-0.123	39.554	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	282	ALA	0	0.045	0.045	39.117	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)