FMO DATABASE

FMODB ID: 6G84Z

Calculation Name: 3LRX-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LRX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZS3

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1185659.763936
FMO2-HF: Nuclear repulsion	1133687.139248
FMO2-HF: Total energy	-51972.624687
FMO2-MP2: Total energy	-52123.736663

3D Structure

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:88:GLY)

Summations of interaction energy for fragment #1(A:88: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.
-1.557	-0.311	-0.002	-0.621	-0.623	0.002

Interaction energy analysis for fragmet #1(A:88:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.013

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	90	LEU	0	-0.004	-0.024	3.862	-0.689	0.407	-0.001	-0.586	-0.508	0.002
4	A	90	LEU	0	-0.034	0.109	4.084	0.157	0.307	-0.001	-0.035	-0.115	0.000
5	A	91	GLY	0	0.032	-0.082	6.454	0.399	0.399	0.000	0.000	0.000	0.000
6	A	92	THR	0	0.069	-0.019	10.128	-0.233	-0.233	0.000	0.000	0.000	0.000
7	A	92	THR	0	-0.125	0.066	13.700	0.039	0.039	0.000	0.000	0.000	0.000
8	A	93	PRO	0	-0.040	-0.091	11.030	0.126	0.126	0.000	0.000	0.000	0.000
9	A	94	VAL	0	0.047	-0.041	13.146	0.069	0.069	0.000	0.000	0.000	0.000
10	A	94	VAL	0	-0.042	0.128	15.539	0.003	0.003	0.000	0.000	0.000	0.000
11	A	95	PRO	0	-0.005	-0.087	16.787	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	96	MET	0	0.124	0.012	19.451	0.002	0.002	0.000	0.000	0.000	0.000
13	A	96	MET	0	-0.153	0.116	17.807	0.016	0.016	0.000	0.000	0.000	0.000
14	A	97	GLU	0	0.065	-0.127	20.925	0.019	0.019	0.000	0.000	0.000	0.000
15	A	97	GLU	-1	-0.944	-0.839	22.990	-0.320	-0.320	0.000	0.000	0.000	0.000
16	A	98	LYS	0	0.103	-0.068	24.635	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	98	LYS	1	0.817	1.051	28.025	0.185	0.185	0.000	0.000	0.000	0.000
18	A	99	PHE	0	0.045	-0.116	27.044	0.019	0.019	0.000	0.000	0.000	0.000
19	A	99	PHE	0	-0.086	0.081	22.884	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	100	GLY	0	0.040	-0.072	28.420	0.012	0.012	0.000	0.000	0.000	0.000
21	A	101	LYS	0	0.112	-0.009	30.085	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	101	LYS	1	0.733	1.031	31.767	0.163	0.163	0.000	0.000	0.000	0.000
23	A	102	ILE	0	0.033	-0.121	26.884	0.001	0.001	0.000	0.000	0.000	0.000
24	A	102	ILE	0	-0.109	0.086	24.848	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	103	LEU	0	0.138	-0.075	28.106	0.003	0.003	0.000	0.000	0.000	0.000
26	A	103	LEU	0	-0.102	0.102	28.195	0.000	0.000	0.000	0.000	0.000	0.000
27	A	104	ALA	0	0.070	-0.098	24.256	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	104	ALA	0	-0.087	0.095	23.238	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	105	ILE	0	0.081	-0.119	24.181	0.014	0.014	0.000	0.000	0.000	0.000
30	A	105	ILE	0	-0.080	0.096	24.418	0.002	0.002	0.000	0.000	0.000	0.000
31	A	106	GLY	0	0.030	-0.108	21.456	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	107	ALA	0	0.128	0.035	22.388	0.031	0.031	0.000	0.000	0.000	0.000
33	A	107	ALA	0	-0.071	0.088	22.991	0.000	0.000	0.000	0.000	0.000	0.000
34	A	108	TYR	0	0.085	-0.046	21.546	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	108	TYR	0	-0.219	-0.015	21.712	0.005	0.005	0.000	0.000	0.000	0.000
36	A	109	THR	0	0.076	-0.075	18.697	0.007	0.007	0.000	0.000	0.000	0.000
37	A	109	THR	0	-0.033	0.062	17.737	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	110	GLY	0	0.031	-0.077	17.525	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	111	ILE	0	0.117	-0.022	18.172	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	111	ILE	0	-0.086	0.141	20.936	0.000	0.000	0.000	0.000	0.000	0.000
41	A	112	VAL	0	0.061	-0.100	16.928	0.007	0.007	0.000	0.000	0.000	0.000
42	A	112	VAL	0	-0.080	0.091	15.212	0.004	0.004	0.000	0.000	0.000	0.000
43	A	113	GLU	0	0.079	-0.109	14.724	0.008	0.008	0.000	0.000	0.000	0.000
44	A	113	GLU	-1	-0.890	-0.778	12.818	-1.101	-1.101	0.000	0.000	0.000	0.000
45	A	114	VAL	0	0.039	-0.120	15.442	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	114	VAL	0	-0.084	0.117	19.722	0.001	0.001	0.000	0.000	0.000	0.000
47	A	115	TYR	0	0.090	-0.078	18.814	0.012	0.012	0.000	0.000	0.000	0.000
48	A	115	TYR	0	-0.049	0.102	18.538	0.010	0.010	0.000	0.000	0.000	0.000
49	A	116	PRO	0	-0.028	-0.124	14.978	0.035	0.035	0.000	0.000	0.000	0.000
50	A	117	ILE	0	0.115	0.028	17.419	0.027	0.027	0.000	0.000	0.000	0.000
51	A	117	ILE	0	-0.077	0.103	14.871	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	118	ALA	0	0.098	-0.093	18.159	0.020	0.020	0.000	0.000	0.000	0.000
53	A	118	ALA	0	-0.035	0.099	22.337	0.005	0.005	0.000	0.000	0.000	0.000
54	A	119	LYS	0	0.145	-0.061	21.136	0.029	0.029	0.000	0.000	0.000	0.000
55	A	119	LYS	1	0.782	1.032	20.437	0.239	0.239	0.000	0.000	0.000	0.000
56	A	120	ALA	0	0.091	-0.093	19.294	0.047	0.047	0.000	0.000	0.000	0.000
57	A	120	ALA	0	-0.094	0.085	18.606	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	121	TRP	0	0.054	-0.113	20.724	0.022	0.022	0.000	0.000	0.000	0.000
59	A	121	TRP	0	-0.089	0.060	21.237	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	122	GLN	0	0.139	-0.089	23.206	0.016	0.016	0.000	0.000	0.000	0.000
61	A	122	GLN	0	-0.056	0.124	25.368	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	123	GLU	0	0.085	-0.097	24.192	0.023	0.023	0.000	0.000	0.000	0.000
63	A	123	GLU	-1	-1.075	-0.884	23.361	-0.194	-0.194	0.000	0.000	0.000	0.000
64	A	124	ILE	0	-0.045	-0.127	24.202	0.023	0.023	0.000	0.000	0.000	0.000
65	A	124	ILE	0	-0.118	0.093	21.881	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	125	GLY	0	-0.001	-0.136	25.366	0.015	0.015	0.000	0.000	0.000	0.000
67	A	126	ASN	0	0.030	0.010	27.551	0.014	0.014	0.000	0.000	0.000	0.000
68	A	126	ASN	0	-0.114	0.028	25.569	0.003	0.003	0.000	0.000	0.000	0.000
69	A	127	ASP	0	0.127	-0.069	28.764	0.000	0.000	0.000	0.000	0.000	0.000
70	A	127	ASP	-1	-0.916	-0.821	32.419	-0.165	-0.165	0.000	0.000	0.000	0.000
71	A	128	VAL	0	0.087	-0.103	26.619	0.004	0.004	0.000	0.000	0.000	0.000
72	A	128	VAL	0	-0.127	0.087	24.657	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	129	THR	0	-0.034	-0.091	28.098	0.008	0.008	0.000	0.000	0.000	0.000
74	A	129	THR	0	-0.056	0.068	30.260	0.009	0.009	0.000	0.000	0.000	0.000
75	A	130	THR	0	0.095	-0.043	25.830	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	130	THR	0	-0.026	0.071	24.181	0.006	0.006	0.000	0.000	0.000	0.000
77	A	131	LEU	0	0.127	-0.077	26.190	0.019	0.019	0.000	0.000	0.000	0.000
78	A	131	LEU	0	-0.111	0.103	27.650	0.001	0.001	0.000	0.000	0.000	0.000
79	A	132	HIS	0	0.118	-0.101	25.295	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	132	HIS	0	-0.082	0.092	23.760	0.013	0.013	0.000	0.000	0.000	0.000
81	A	133	VAL	0	0.055	-0.098	25.872	0.020	0.020	0.000	0.000	0.000	0.000
82	A	133	VAL	0	-0.090	0.108	27.470	0.001	0.001	0.000	0.000	0.000	0.000
83	A	134	THR	0	0.034	-0.072	26.183	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	134	THR	0	-0.046	0.048	25.486	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	135	PHE	0	0.132	-0.065	27.333	0.009	0.009	0.000	0.000	0.000	0.000
86	A	135	PHE	0	-0.099	0.070	26.885	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	136	GLU	0	0.099	-0.102	28.915	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	136	GLU	-1	-0.982	-0.844	33.115	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	137	PRO	0	-0.052	-0.137	29.477	0.000	0.000	0.000	0.000	0.000	0.000
90	A	138	MET	0	0.022	0.010	25.925	0.009	0.009	0.000	0.000	0.000	0.000
91	A	138	MET	0	-0.131	0.060	23.473	0.001	0.001	0.000	0.000	0.000	0.000
92	A	139	VAL	0	0.169	-0.053	25.239	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	139	VAL	0	-0.066	0.107	27.911	0.001	0.001	0.000	0.000	0.000	0.000
94	A	140	ILE	0	0.029	-0.117	23.119	0.019	0.019	0.000	0.000	0.000	0.000
95	A	140	ILE	0	-0.095	0.085	21.387	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	141	LEU	0	0.035	-0.089	22.328	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	141	LEU	0	-0.099	0.071	19.315	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	142	LYS	0	0.258	-0.023	23.688	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	142	LYS	1	0.665	0.937	28.111	0.122	0.122	0.000	0.000	0.000	0.000
100	A	143	GLU	0	0.108	-0.098	27.230	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	143	GLU	-1	-0.917	-0.810	28.496	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	144	GLU	0	0.024	-0.127	24.068	0.008	0.008	0.000	0.000	0.000	0.000
103	A	144	GLU	-1	-0.959	-0.857	23.294	-0.160	-0.160	0.000	0.000	0.000	0.000
104	A	145	LEU	0	0.040	-0.074	24.450	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	145	LEU	0	-0.142	0.063	22.950	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	146	GLU	0	0.174	-0.120	25.490	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	146	GLU	-1	-0.927	-0.799	29.603	-0.130	-0.130	0.000	0.000	0.000	0.000
108	A	147	LYS	0	0.041	-0.062	28.370	0.006	0.006	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.822	1.035	27.827	0.113	0.113	0.000	0.000	0.000	0.000
110	A	148	ALA	0	0.036	-0.093	25.001	0.013	0.013	0.000	0.000	0.000	0.000
111	A	148	ALA	0	-0.105	0.059	24.318	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	149	VAL	0	0.037	-0.122	25.905	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	149	VAL	0	-0.123	0.084	25.324	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	150	THR	0	0.014	-0.048	28.002	0.011	0.011	0.000	0.000	0.000	0.000
115	A	150	THR	0	-0.043	0.073	30.390	0.005	0.005	0.000	0.000	0.000	0.000
116	A	151	ARG	0	0.170	-0.080	30.747	0.012	0.012	0.000	0.000	0.000	0.000
117	A	151	ARG	1	0.688	0.944	32.574	0.162	0.162	0.000	0.000	0.000	0.000
118	A	152	HIS	0	0.072	-0.102	29.338	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	152	HIS	0	-0.080	0.076	26.475	0.005	0.005	0.000	0.000	0.000	0.000
120	A	153	ILE	0	0.050	-0.101	29.503	0.016	0.016	0.000	0.000	0.000	0.000
121	A	153	ILE	0	-0.056	0.107	30.865	0.001	0.001	0.000	0.000	0.000	0.000
122	A	154	VAL	0	0.063	-0.116	29.215	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	154	VAL	0	-0.051	0.109	28.539	0.001	0.001	0.000	0.000	0.000	0.000
124	A	155	GLU	0	0.039	-0.112	30.002	0.013	0.013	0.000	0.000	0.000	0.000
125	A	155	GLU	-1	-0.898	-0.786	30.743	-0.137	-0.137	0.000	0.000	0.000	0.000
126	A	156	PRO	0	0.004	-0.101	30.621	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	157	VAL	0	0.086	-0.013	31.602	0.008	0.008	0.000	0.000	0.000	0.000
128	A	157	VAL	0	-0.097	0.109	31.357	0.000	0.000	0.000	0.000	0.000	0.000
129	A	158	PRO	0	0.036	-0.081	32.587	0.000	0.000	0.000	0.000	0.000	0.000
130	A	159	LEU	0	0.152	0.006	31.995	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	159	LEU	0	-0.148	0.090	30.224	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	160	ASN	0	0.124	-0.081	33.222	0.007	0.007	0.000	0.000	0.000	0.000
133	A	160	ASN	0	-0.116	0.076	36.807	0.004	0.004	0.000	0.000	0.000	0.000
134	A	161	PRO	0	-0.015	-0.111	33.558	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	162	ASN	0	0.050	0.040	34.855	0.003	0.003	0.000	0.000	0.000	0.000
136	A	162	ASN	0	-0.131	0.036	39.247	0.004	0.004	0.000	0.000	0.000	0.000
137	A	163	GLN	0	0.063	-0.106	36.379	0.004	0.004	0.000	0.000	0.000	0.000
138	A	163	GLN	0	-0.052	0.101	36.482	0.001	0.001	0.000	0.000	0.000	0.000
139	A	164	ASP	0	0.106	-0.044	34.137	0.000	0.000	0.000	0.000	0.000	0.000
140	A	164	ASP	-1	-0.893	-0.828	33.105	-0.099	-0.099	0.000	0.000	0.000	0.000
141	A	165	PHE	0	0.137	-0.071	29.611	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	165	PHE	0	-0.057	0.094	25.393	0.001	0.001	0.000	0.000	0.000	0.000
143	A	166	LEU	0	0.109	-0.107	30.418	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	166	LEU	0	-0.112	0.099	30.550	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ALA	0	0.104	-0.089	31.600	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	167	ALA	0	-0.099	0.077	35.468	0.002	0.002	0.000	0.000	0.000	0.000
147	A	168	ASN	0	0.079	-0.072	32.063	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	168	ASN	0	-0.158	0.036	31.364	0.000	0.000	0.000	0.000	0.000	0.000
149	A	169	MET	0	0.120	-0.091	28.906	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	169	MET	0	-0.094	0.093	24.891	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	170	LYS	0	0.116	-0.062	29.803	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	170	LYS	1	0.816	1.053	33.226	0.146	0.146	0.000	0.000	0.000	0.000
153	A	171	ASN	0	0.051	-0.100	32.713	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	171	ASN	0	-0.081	0.070	33.507	0.003	0.003	0.000	0.000	0.000	0.000
155	A	172	VAL	0	0.112	-0.088	29.230	0.005	0.005	0.000	0.000	0.000	0.000
156	A	172	VAL	0	-0.080	0.116	27.261	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	173	SER	0	0.077	-0.096	29.864	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	173	SER	0	-0.090	0.008	29.250	0.004	0.004	0.000	0.000	0.000	0.000
159	A	174	GLN	0	-0.009	-0.066	30.740	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	174	GLN	0	-0.180	0.040	35.234	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	175	ARG	0	0.132	-0.094	33.418	0.000	0.000	0.000	0.000	0.000	0.000
162	A	175	ARG	1	0.793	1.039	32.418	0.127	0.127	0.000	0.000	0.000	0.000
163	A	176	LEU	0	0.131	-0.071	29.595	0.004	0.004	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.101	0.087	26.850	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	177	LYS	0	0.069	-0.110	30.869	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.799	1.032	32.250	0.169	0.169	0.000	0.000	0.000	0.000
167	A	178	GLU	0	0.045	-0.089	33.324	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	178	GLU	-1	-0.904	-0.818	35.687	-0.125	-0.125	0.000	0.000	0.000	0.000
169	A	179	LYS	0	0.098	-0.086	33.349	0.006	0.006	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.710	0.980	32.619	0.135	0.135	0.000	0.000	0.000	0.000
171	A	180	VAL	0	0.098	-0.069	31.890	0.003	0.003	0.000	0.000	0.000	0.000
172	A	180	VAL	0	-0.092	0.070	29.789	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	181	ARG	0	0.138	-0.058	32.911	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	181	ARG	1	0.670	0.944	36.899	0.140	0.140	0.000	0.000	0.000	0.000
175	A	182	GLU	0	0.115	-0.102	36.552	0.002	0.002	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.958	-0.819	36.788	-0.129	-0.129	0.000	0.000	0.000	0.000
177	A	183	LEU	0	0.064	-0.100	34.536	0.010	0.010	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.111	0.077	32.326	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	184	LEU	0	0.048	-0.089	35.749	0.002	0.002	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.104	0.076	32.444	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	185	GLU	0	0.111	-0.097	36.498	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.954	-0.833	39.622	-0.120	-0.120	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.018	-0.067	39.230	0.006	0.006	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.054	0.049	39.408	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	GLU	0	-0.027	-0.087	38.397	0.008	0.008	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.850	-0.782	35.931	-0.152	-0.152	0.000	0.000	0.000	0.000
187	A	188	ASP	0	0.047	-0.108	37.630	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.923	-0.839	37.720	-0.142	-0.142	0.000	0.000	0.000	0.000
189	A	189	TRP	0	0.023	-0.144	33.194	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	TRP	0	-0.065	0.077	30.910	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	190	ASP	0	0.081	-0.093	31.827	0.005	0.005	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.890	-0.788	31.040	-0.186	-0.186	0.000	0.000	0.000	0.000
193	A	191	LEU	0	0.085	-0.105	27.519	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.126	0.078	24.154	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	192	VAL	0	0.062	-0.084	26.986	0.011	0.011	0.000	0.000	0.000	0.000
196	A	192	VAL	0	-0.091	0.100	26.615	0.002	0.002	0.000	0.000	0.000	0.000
197	A	193	PHE	0	0.066	-0.104	22.487	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	193	PHE	0	-0.089	0.071	17.248	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	194	MET	0	0.108	-0.073	21.821	0.027	0.027	0.000	0.000	0.000	0.000
200	A	194	MET	0	-0.112	0.090	22.232	0.018	0.018	0.000	0.000	0.000	0.000
201	A	195	VAL	0	0.072	-0.097	17.986	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	195	VAL	0	-0.077	0.142	15.961	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	196	GLY	0	0.012	-0.108	19.056	0.052	0.052	0.000	0.000	0.000	0.000
204	A	197	PRO	0	0.015	0.013	19.733	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	198	VAL	0	0.113	0.004	20.903	0.020	0.020	0.000	0.000	0.000	0.000
206	A	198	VAL	0	-0.039	0.118	20.642	0.002	0.002	0.000	0.000	0.000	0.000
207	A	199	GLY	0	-0.029	-0.129	22.289	0.013	0.013	0.000	0.000	0.000	0.000
208	A	200	ASP	0	0.071	-0.007	25.178	0.019	0.019	0.000	0.000	0.000	0.000
209	A	200	ASP	-1	-0.803	-0.743	24.928	-0.225	-0.225	0.000	0.000	0.000	0.000
210	A	201	GLN	0	0.166	-0.094	23.374	0.022	0.022	0.000	0.000	0.000	0.000
211	A	201	GLN	0	-0.123	0.068	19.200	0.013	0.013	0.000	0.000	0.000	0.000
212	A	202	LYS	0	0.088	-0.076	24.809	0.001	0.001	0.000	0.000	0.000	0.000
213	A	202	LYS	1	0.837	1.039	24.910	0.263	0.263	0.000	0.000	0.000	0.000
214	A	203	GLN	0	0.023	-0.094	27.357	0.010	0.010	0.000	0.000	0.000	0.000
215	A	203	GLN	0	-0.097	0.068	29.151	0.018	0.018	0.000	0.000	0.000	0.000
216	A	204	VAL	0	0.055	-0.101	28.141	0.022	0.022	0.000	0.000	0.000	0.000
217	A	204	VAL	0	-0.039	0.120	27.216	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	205	PHE	0	0.162	-0.055	27.903	0.013	0.013	0.000	0.000	0.000	0.000
219	A	205	PHE	0	-0.123	0.060	26.875	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	206	GLU	0	0.058	-0.102	28.873	0.001	0.001	0.000	0.000	0.000	0.000
221	A	206	GLU	-1	-0.924	-0.822	31.291	-0.194	-0.194	0.000	0.000	0.000	0.000
222	A	207	VAL	0	0.091	-0.083	32.338	0.010	0.010	0.000	0.000	0.000	0.000
223	A	207	VAL	0	-0.096	0.074	32.884	0.001	0.001	0.000	0.000	0.000	0.000
224	A	208	VAL	0	0.144	-0.061	30.573	0.014	0.014	0.000	0.000	0.000	0.000
225	A	208	VAL	0	-0.119	0.083	29.031	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	209	LYS	0	0.139	-0.083	32.023	0.004	0.004	0.000	0.000	0.000	0.000
227	A	209	LYS	1	0.663	0.960	31.811	0.191	0.191	0.000	0.000	0.000	0.000
228	A	210	GLU	0	0.047	-0.109	33.212	0.003	0.003	0.000	0.000	0.000	0.000
229	A	210	GLU	-1	-0.935	-0.801	36.814	-0.138	-0.138	0.000	0.000	0.000	0.000
230	A	211	TYR	0	-0.009	-0.117	35.504	0.011	0.011	0.000	0.000	0.000	0.000
231	A	211	TYR	0	-0.095	0.070	35.336	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	212	GLY	0	-0.029	-0.130	35.142	0.002	0.002	0.000	0.000	0.000	0.000
233	A	213	VAL	0	0.076	-0.001	32.653	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	213	VAL	0	-0.077	0.132	30.572	0.000	0.000	0.000	0.000	0.000	0.000
235	A	214	PRO	0	-0.030	-0.112	27.971	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	215	MET	0	0.139	0.012	26.307	0.000	0.000	0.000	0.000	0.000	0.000
237	A	215	MET	0	-0.106	0.093	24.355	0.011	0.011	0.000	0.000	0.000	0.000
238	A	216	LYS	0	0.049	-0.108	21.979	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	216	LYS	1	0.765	1.032	16.314	0.729	0.729	0.000	0.000	0.000	0.000
240	A	217	VAL	0	0.083	-0.092	19.977	0.025	0.025	0.000	0.000	0.000	0.000
241	A	217	VAL	0	-0.106	0.089	18.803	0.008	0.008	0.000	0.000	0.000	0.000
242	A	218	ASP	0	0.063	-0.106	15.736	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	218	ASP	-1	-0.810	-0.790	14.655	-0.669	-0.669	0.000	0.000	0.000	0.000
244	A	219	LEU	0	-0.076	-0.145	10.929	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	219	LEU	0	0.029	0.022	13.962	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:GLY)